lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIKey: PFKZREOHDYTZJM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 384.7, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: TXYPYDVBBSFEGP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 177 nM (pChEMBL 6.75)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCCCCSc1nccnc1C1=CCCN(C)C1
InChIKey: XHSUBOMQUPXBQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 277.44, ALogP 3.48, HBA 4, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: KXFOJZBZXFHJEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.37, ALogP 2.76, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): C1=C(c2ccccc2)CCN(CCc2c[nH]c3ccccc23)C1
InChIKey: ANEFQMOYWNJZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 302.42, ALogP 4.5, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: YEUKYYRBGVTVHI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SS[C@@H](CC(=O)OC)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: LWUHOOLBXGGHDX-HRBSCIILSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase without beta-mercaptoethanol
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 865.13, ALogP 5.47, HBA 10, HBD 6, PSA 200.58, QED 0.04
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: HECAWZFPXYNICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against muscarinic acetylcholine receptor M2
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 687.07, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.16
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XNBSEJMSOXMIPH-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1498.81
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YETZMORROTUQBZ-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1500.82
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VICQQBALNUQPGD-VJCCQZEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1530.85
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCCCC1CN1CCCC1
InChIKey: HSPFUIOJKZSLQI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(Cc1ccc(O)cc1)N1CCCCC1CN1CCCC1
InChIKey: ZXDHAKBZZDCMGU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): CCCCc1nc2cc(N)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: KFMWZMWVFMSNTN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 399.49, ALogP 5.37, HBA 4, HBD 2, PSA 81.14, QED 0.41
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: WVWUTGTXBGRXDL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 285.39, ALogP 2.81, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: OVTLMIGCVPXGIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 316.36, ALogP 3.03, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): CC(C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: MJVPVUAVZUCLJO-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its binding affinity against opioid receptor mu subtype in guinea pig brain (minus cerebellum) using [3H]DAGO as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COc1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIKey: PUZDYVQNYUCMKE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)OCCCCCCCCCCCOc1ccccc1)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: JJAXJXFYWFJTKF-BWBORTOCSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: compound required to inhibit 50% activity of yeast squalene synthase enzyme (YESS)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 828.9, ALogP 5.45, HBA 13, HBD 5, PSA 241.88, QED 0.05
Compound (SMILES): O=C(O)C[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-XMMPIXPASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): Cc1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: ALJVVUIFWXGXTR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 283.41, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): c1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: AHYUXDAZVIOABZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 269.39, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CCN(CC)CC1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: ZSNPTGYVRMEOHR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.33, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: OUSYTGMUXWLOBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): c1ccc2c(c1)CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: SIYPDZLKOKKAJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 336.44, ALogP 2.92, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CC1SC2(CCCC2)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3ccccc23)CC1
InChIKey: SSJMCDCGDWFBTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 502.73, ALogP 5.77, HBA 5, HBD 0, PSA 31.72, QED 0.38
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CC(F)F)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: CSMQABFHHCZJMM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 528.62, ALogP 7.77, HBA 3, HBD 1, PSA 49.41, QED 0.28
Compound (SMILES): O=C(O)CC[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-RUZDIDTESA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CN1CCC=C(c2nccnc2Cl)C1
InChIKey: KRFOYOCNRILWAO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 209.68, ALogP 1.85, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): CCCCCCSc1nsnc1C1=CCCN(C)C1
InChIKey: XUHMGFKQBWZWPO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 297.49, ALogP 3.93, HBA 5, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): NCCc1cccc(Cl)c1
InChIKey: NRHVNPYOTNGECT-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 main protease using fluorogenic substrate [5-FAM]-AVLQSGFR-[Lys(Dabcyl)]-K-amide by fluorogenic assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 155.63, ALogP 1.84, HBA 1, HBD 1, PSA 26.02, QED 0.69
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCc2c[nH]c3ccccc23)C1
InChIKey: XDNNWNKVOIAXTP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 316.45, ALogP 4.89, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): Clc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: VDPNPEDMQPLESI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): Oc1ccc2c(CCCCN3CC=C(c4ccccc4)CC3)c[nH]c2c1
InChIKey: KELIDAHPKTUDBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCS(=O)(=O)O)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: BXVMVOZCTIQAAB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 572.71, ALogP 6.4, HBA 5, HBD 2, PSA 103.78, QED 0.25
Compound (SMILES): CCCCCSc1nsnc1C1=CCCN(C)C1
InChIKey: LRTWCQHCJKYNPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 283.47, ALogP 3.54, HBA 5, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: APYUYQWYKXKSOW-JOEKKRFNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 1443.77
Compound (SMILES): C1=C(CCN2CCN(c3cccc4c3OCCO4)CC2)c2ccccc2CCC1
InChIKey: GXSXVVWXSRXEPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 390.53, ALogP 4.39, HBA 4, HBD 0, PSA 24.94, QED 0.77
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: JBNWKHCBMBPJMG-CCDWMCETSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 705.89, ALogP 0.51, HBA 10, HBD 5, PSA 232.87, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CLXZVCAWOBLKBK-KKUQBAQOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 653.83, ALogP 2.09, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: MVFBAGHUGNQNBW-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 629.77, ALogP 0.28, HBA 9, HBD 7, PSA 216.46, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OCCCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: VGNCBRNRHXEODV-XXVHXNRLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: compound required to inhibit 50% activity of yeast squalene synthase enzyme (YESS)
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 706.83, ALogP 4.65, HBA 10, HBD 5, PSA 206.35, QED 0.06
Compound (SMILES): CC1SC(C)(C)C(=O)N1CCCCN1CCN(c2cn(-c3ccccc3)c3cc(F)ccc23)CC1
InChIKey: JESULJQFGFJISO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 494.68, ALogP 5.37, HBA 5, HBD 0, PSA 31.72, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCO)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: LPRXEIRYCWHTSZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 508.64, ALogP 6.5, HBA 4, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: MHOQPJXZTBKHSO-YVUZAUGMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 1111 nM (pChEMBL 5.949999809265137)
Descriptors: MW 786.89, ALogP -0.98, HBA 10, HBD 9, PSA 275.38, QED 0.08
Compound (SMILES): Cn1cc(CCCCN2CC=C(c3ccccc3)CC2)c2ccccc21
InChIKey: XJWCIRDJJRTWNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.5, ALogP 5.29, HBA 2, HBD 0, PSA 8.17, QED 0.55
Compound (SMILES): CCCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: BHOLJFLUIHBMPU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 287.4, ALogP 3.04, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(F)cc2)cc1
InChIKey: ORHJUTONXWXCOS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 303.38, ALogP 3.57, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIKey: VOLSMORQSJTKPA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 364.28, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(C(C)C)cc1)N2
InChIKey: URPCLNZVIYJBCJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 287.4, ALogP 3.21, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: KHYFCJWXLVZFLY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-SNAWJCMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 5.29 nM (pChEMBL 8.279999732971191)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YCXQOGDEHMJXPM-JOEKKRFNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 1441.76
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC1=O
InChIKey: FFSMSFSCPVDTCZ-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 1498.81
Compound (SMILES): C#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: TYFSSZYOVLRLQK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: FUBQOVNYEGOQTE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 283.37, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKFZUDLTOIRWKN-RWSKJCERSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 28100 nM (pChEMBL 4.550000190734863)
Descriptors: MW 717.92, ALogP 2.94, HBA 8, HBD 5, PSA 198.73, QED 0.04
Compound (SMILES): CCCCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: UQZMKKLWLSJBQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholine receptor M1
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 289.42, ALogP 3.54, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1[C@@H](OC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)C)C(C)C)O[C@H](O)[C@H](O)[C@H]1O
InChIKey: UMBQBOLBWOWKLU-DKCZNRBOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 974.03, ALogP -2.89, HBA 17, HBD 12, PSA 380.67, QED 0.05
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: MNWDQOVUDGTXHK-NJFCZJBRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 950.01, ALogP -3.12, HBA 16, HBD 12, PSA 348.74, QED 0.05
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncncc21
InChIKey: RLWGCMZFKSBELN-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12
InChIKey: LYLASWLQCMKZAT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human NCI-H520 cells transfected with MAT2A empty vector assessed as inhibition of S-adenosyl methionine production measured after 6 hrs by Rapid Fire Mass Spectrometry analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 350.85, ALogP 4.31, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): Cc1[nH]c2ccccc2c1CCCCN1CC=C(c2ccccc2)CC1
InChIKey: VPAZYSLQUPECFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 344.5, ALogP 5.59, HBA 1, HBD 1, PSA 19.03, QED 0.58
Compound (SMILES): C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: RNGZXDOUGRHLBQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 254.38, ALogP 3.75, HBA 1, HBD 1, PSA 19.03, QED 0.64
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(C)cc2)cc1
InChIKey: AXXXFCGETBIMKI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1C
InChIKey: XDPGWBBLNRCBBD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 314.47, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): Cc1ccc(CC(=O)N2CCCCC2CN2CCCC2)cc1
InChIKey: MTLKCRAUDOTIDJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.45, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: XXRNJURWPRKJED-DTTHLSSUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 966.01, ALogP -4.15, HBA 17, HBD 13, PSA 368.97, QED 0.05
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCF)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: QQRUMSFUVZESNA-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 510.63, ALogP 7.48, HBA 3, HBD 1, PSA 49.41, QED 0.29
Compound (SMILES): C=CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: PUHQCRVIKOYYRI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 299.41, ALogP 3.15, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3ccoc23)CC1
InChIKey: YIZLPTFYJKCMKR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.47, ALogP 4.67, HBA 3, HBD 0, PSA 19.62, QED 0.67
Compound (SMILES): Cc1cccc(N2CCN(CCCCN3CSC(C)(C)C3=O)CC2)c1C
InChIKey: VMHMLZRBBSLFOO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards serotonin 5-HT1A receptor was determined in rat hippocampus using [3H]8-OH-DPAT as ligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.58, ALogP 3.52, HBA 4, HBD 0, PSA 26.79, QED 0.71
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(C)c1=O
InChIKey: GDRIWEXJHHARCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 222.25, ALogP 0.22, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): c1ccc2c(c1)CC2CN1CCN(c2cccc3ccoc23)CC1
InChIKey: KRVFDMZUABMZBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 318.42, ALogP 3.89, HBA 3, HBD 0, PSA 19.62, QED 0.73
Compound (SMILES): O=C(O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-VWLOTQADSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 2.37 nM (pChEMBL 8.619999885559082)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: LNKWJWFCKHPEGK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 264.33, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): Nc1c(/C=N/O)ccc(-c2ccccc2)c1-c1ccccc1
InChIKey: SIJIWSROAVIHBN-FYJGNVAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Relative binding affinity for human estrogen receptor beta compared to [3H]-estradiol
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 288.35, ALogP 4.41, HBA 3, HBD 2, PSA 58.61, QED 0.32
Compound (SMILES): CCCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: PBEKWDMOYATOCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 250.3, ALogP 1.1, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3ccoc23)CC1
InChIKey: GQQCJXMIPIPVNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 332.45, ALogP 4.28, HBA 3, HBD 0, PSA 19.62, QED 0.71
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BSKSZQZZQLVIPF-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: NRUVICOXXLOXCB-YACNBPEVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 623.71, ALogP 5.12, HBA 8, HBD 2, PSA 116.06, QED 0.29
Compound (SMILES): c1ccc2c(c1)CCC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: OARKPUCUFAIZCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 0.48, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CCCCn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIKey: RDIDOICNEQWODO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 208.22, ALogP 0.21, HBA 4, HBD 2, PSA 83.54, QED 0.76
Compound (SMILES): CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: FDGVLQZTDNVVAA-HZFUHODCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 698.92, ALogP 1.81, HBA 9, HBD 5, PSA 201.97, QED 0.05
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)NCCCCCCCCCC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: ZMRHSGJMTBTQDN-JCIOCXPTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: compound required to inhibit 50% activity of yeast squalene synthase enzyme (YESS)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 721.8, ALogP 3.58, HBA 11, HBD 6, PSA 235.45, QED 0.06
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: JUZUUEGSTBASHX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CO[C@H]1[C@@H](N(C)C(=O)CCC(=O)O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KJGUOQMSLKZPAT-DQRCINHVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 566.61, ALogP 4.46, HBA 7, HBD 2, PSA 115.03, QED 0.32
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: LNRBWPBCVNSXDK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 283.37, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): Clc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: HGOOBSLSWOJAPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 321.87, ALogP 4.49, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): CCCCc1nc2cc(NC(C)=O)ccc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: HYVAXSWWMCGPNH-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Antagonist activity at AT1 receptor in rat aorta
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 441.53, ALogP 5.75, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DGDISGPTQDNJPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](CO)C(=O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C
InChIKey: FNJRPUGTKUHJOH-JFXHUFFTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 962.02, ALogP -4.44, HBA 17, HBD 14, PSA 394.83, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)O[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O)C(C)C
InChIKey: LLCOOSBXHUFCSH-QVSDDWELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [3H]NLT from Opioid receptor delta 1 of adult male mouse brain.
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 931.99, ALogP -3.46, HBA 16, HBD 13, PSA 374.6, QED 0.05
Compound (SMILES): c1ccc2c(c1)CC2CCCN1CCN(c2cccc3c2OCCCO3)CC1
InChIKey: KULSGZOFQQANMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.78
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCCO3)CC1
InChIKey: QGDRAGAYUUOYII-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 364.49, ALogP 3.7, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): CN[C@H]1C[C@@H]2O[C@](C)([C@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O
InChIKey: POTTVLREWUNNRO-XCXUBNKDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.52, ALogP 3.99, HBA 7, HBD 2, PSA 86.52, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: KGQHJNSZDKNEFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 380.49, ALogP 3.32, HBA 5, HBD 0, PSA 34.17, QED 0.79
Compound (SMILES): Clc1cccc2c1CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UWHIQMMTHHWXEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 370.88, ALogP 3.57, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): CC(/N=C1\C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-XSFVSMFZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnncc21
InChIKey: RYXZXGRZXAVSRE-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.75, ALogP 0.23, HBA 7, HBD 1, PSA 84.42, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnccc21
InChIKey: AFMRFYZZEFEZQK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): CCCn1cnc2c1c(=O)[nH]c(=O)n2CCC
InChIKey: PAFAWJVFVCLETB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 236.27, ALogP 0.71, HBA 5, HBD 1, PSA 72.68, QED 0.85
Compound (SMILES): O=C1CSC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VQEHBLGYANQWEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Inhibition of rat P2X7 receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.52, ALogP 4.73, HBA 7, HBD 0, PSA 102.64, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: KKWIVMCCCHOXGV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Affinity against adenosine A1 receptor in the brain membranes by the displacement of [3H]CPX.
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 180.17, ALogP -0.57, HBA 4, HBD 2, PSA 83.54, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: GUCOWVWHXOEENZ-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa).
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 768.76, ALogP 3.29, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)CC2
InChIKey: HCTAODVYUQIKOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 424.54, ALogP 3.72, HBA 6, HBD 0, PSA 43.4, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: HGUGLCDUTZJHFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.51, ALogP 3.33, HBA 6, HBD 0, PSA 43.4, QED 0.73
Compound (SMILES): Clc1cccc2c1CC2CCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: FEVCJLJTGFXWDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 398.93, ALogP 4.35, HBA 4, HBD 0, PSA 24.94, QED 0.75
Compound (SMILES): COc1cc(CC/N=C2\C=C(O)c3cccnc3C2=O)ccc1O
InChIKey: ANDJBGDLJBNERR-CPNJWEJPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibitory Activity against Recombinant Human VHR
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 324.34, ALogP 2.57, HBA 6, HBD 2, PSA 92.01, QED 0.9
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccc(Cl)cc1Cl
InChIKey: HMKDYGNZZSWEJB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1ccccc1Cl
InChIKey: KGXOEHIYVHCAAK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor (unknown origin)
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 303.83, ALogP 4.29, HBA 1, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): Fc1cccc2c1CC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: XOZNBBHOIWDEFP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.43, ALogP 3.06, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): Clc1cccc2c1CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: QFPINXSNMPERFF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity at 5-hydroxytryptamine 1B receptor
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 384.91, ALogP 3.96, HBA 4, HBD 0, PSA 24.94, QED 0.8