lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc4ccccc4s3)C(=O)CC2)cc1
InChIKey: PIGKNGFMWTUPTC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.48, ALogP 4.58, HBA 4, HBD 0, PSA 51.21, QED 0.68
Compound (SMILES): CCn1cc(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)c2ccc(C(=O)O)cc21
InChIKey: GBDHMDQPXDYBRO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human cloned endothelin B receptor by [125I]ET1 displacement.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 548.62, ALogP 4.85, HBA 7, HBD 2, PSA 123.93, QED 0.32
Compound (SMILES): Cc1cccc(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: MNHWODGSAAWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 311.41, ALogP 3.1, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)cnc2n1
InChIKey: ZJOATKLQTCGUSP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 284.35, ALogP 1.88, HBA 7, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): COc1ccc(SCc2cnc3nc(N)nc(N)c3n2)cc1
InChIKey: PTTIXOAZMYSSNZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.37, ALogP 1.89, HBA 8, HBD 2, PSA 112.83, QED 0.7
Compound (SMILES): O=C(O)c1cc2ccccc2[nH]1
InChIKey: HCUARRIEZVDMPT-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 161.16, ALogP 1.87, HBA 1, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: FUQOTYRCMBZFOL-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 195.6, ALogP 2.52, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)cnc2n1
InChIKey: BWEWHULNTMEGEZ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 334.41, ALogP 3.03, HBA 7, HBD 2, PSA 103.6, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: CEMCPAAFDOVLDW-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Affinity to NK3 receptors assayed by displacement of [125I]-Bolton-Hunter labeled eledoisin radioligand
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.47, ALogP 4.35, HBA 4, HBD 2, PSA 80.42, QED 0.61
Compound (SMILES): Cc1cccc(C)c1C[C@@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCCC(N)=O
InChIKey: VTTYRTQVGKYUDG-RBZQAINGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): O=P(O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O
InChIKey: CIPFCGZLFXVXBG-CNWJWELYSA-N
Target: Inositol-trisphosphate 3-kinase A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P17105
Assay: Binding affinity against recombinant plasmid rat brain IP3K by overexpressing in Escherichia coli
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 500.07, ALogP -3.37, HBA 10, HBD 10, PSA 307.5, QED 0.15
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3ccccc3)C(=O)CC2)cc1
InChIKey: HFLBVHGFPPEJBA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.39, ALogP 3.24, HBA 4, HBD 0, PSA 60.44, QED 0.86
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)ccn3)C(=O)CC2)cc1
InChIKey: DUFCCGCFKPQHHO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): O=S(=O)(Nc1cccc(OCCNc2ccncc2)c1)c1ccccc1
InChIKey: QHNMEYRLLYBYGG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 369.45, ALogP 3.37, HBA 5, HBD 2, PSA 80.32, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: WYMSBXTXOHUIGT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Displacement of 2-arachidonylglycerol from MAGL in Swiss Webster mouse brain after 5 mins
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 275.2, ALogP 3.15, HBA 6, HBD 0, PSA 87.9, QED 0.43
Compound (SMILES): COC(=O)C1=C(C)N=C(SC)NC1c1cccc([N+](=O)[O-])c1
InChIKey: MVPKEMFRHCJQBS-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat voltage-dependent L-type calcium channel Cav1.3alpha-1D expressed in HEK293 cells by FLIPR assay
Measurement: IC50 = 10620 nM (pChEMBL 4.96999979019165)
Descriptors: MW 321.36, ALogP 2.41, HBA 7, HBD 1, PSA 93.83, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CASBZFCFDPGIIB-VHBDJONYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DPDPE as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki > 8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 1528.79
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LEOOYGZIPCAMDR-UAJYPUKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DPDPE as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1529.82
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: BRVWVZJLUPHDEY-ZKVIZJJYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DPDPE as radioligand in Chinese hamster ovary cells expressing cloned opioid receptors
Measurement: Ki = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1600.94
Compound (SMILES): CC[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2CC
InChIKey: MASYAWHPJCQLSW-ZIAGYGMSSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.43, ALogP 5.17, HBA 2, HBD 2, PSA 40.46, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccn3)C(=O)CC2)cc1
InChIKey: PWPSMWQEJAVBDC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ZQNACYCKMYUNKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.82, ALogP 4.16, HBA 3, HBD 0, PSA 51.21, QED 0.82
Compound (SMILES): C[N+](C)(C)CC#CCN1CCCC1=O.[I-]
InChIKey: VVLMSCJCXMBGDI-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex.
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 195.29, ALogP 0.32, HBA 1, HBD 0, PSA 20.31, QED 0.46
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: NWHQVSLALRZRQM-VXNXHJTFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Ability to inhibit electrically induced contractions of mouse vas deferens having delta opioid receptors tested in vitro
Measurement: IC50 = 0.398 nM (pChEMBL 9.399999618530273)
Descriptors: MW 582.71, ALogP -0.86, HBA 7, HBD 8, PSA 241.04, QED 0.07
Compound (SMILES): Cc1cccc(C)c1C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(N)=O
InChIKey: GKYITRXFIIFDSO-VXNXHJTFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to inhibit electrically induced contractions of guinea pig ileum having mu opioid receptors tested in vitro
Measurement: IC50 = 9.88 nM (pChEMBL 8.010000228881836)
Descriptors: MW 566.71, ALogP -0.57, HBA 6, HBD 7, PSA 220.81, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Br)ccn3)C(=O)CC2)cc1
InChIKey: NQQVUZZJFPIUBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): COc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FWFHWFAJGILODD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 343.4, ALogP 2.77, HBA 5, HBD 0, PSA 73.33, QED 0.85
Compound (SMILES): Cc1ccncc1C1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: KAMSHHHKVKJGLB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 327.41, ALogP 3.07, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): C/C=C\CN1C2CCC1CC(N(c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1)C2
InChIKey: CWRZZSIAXKCNKX-YVMONPNESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity towards Opioid receptor kappa 1 by displacement of [3H]U-69593 radioligand
Measurement: Ki = 1166 nM (pChEMBL 5.929999828338623)
Descriptors: MW 461.65, ALogP 5.89, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1CC[C@@H](N(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)[C@@H](C)C1
InChIKey: DZIVFTSZIVQCKX-SQJMNOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Ability to stimulate binding to mu-opioid receptor using GTP-gamma -S-binding assay in guinea pig caudate membranes under unblocked condition
Measurement: ED50 = 2508 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.59, ALogP 5.2, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): CC(C)(C)C#CC1=C(c2ccc(S(C)(=O)=O)cc2)CCC1=O
InChIKey: FCLFZNWXLWQMDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.42, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WLPAWGDABFYIPX-NYYWCZLTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 (hCOX-1) in the human whole blood assay.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 356.42, ALogP 4.06, HBA 3, HBD 0, PSA 51.21, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(Cl)c(Cl)c(Cl)c3)C(=O)CC2)cc1
InChIKey: ASRZEXHEXSQIBP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.73, ALogP 5.32, HBA 3, HBD 0, PSA 51.21, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Br)c3)C(=O)CC2)cc1
InChIKey: IRRBAZAKONNPAG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.27, ALogP 3.52, HBA 4, HBD 0, PSA 64.1, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cncc(Cl)c3)C(=O)CC2)cc1
InChIKey: IXSDWULMLBIFIX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 347.82, ALogP 3.41, HBA 4, HBD 0, PSA 64.1, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccnc3)C(=O)CC2)cc1
InChIKey: PKMFIFDWBWWDIQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 313.38, ALogP 2.76, HBA 4, HBD 0, PSA 64.1, QED 0.87
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@H]21.[Na+]
InChIKey: VWBQYTRBTXKKOG-IYNICTALSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro HMG-CoA reductase inhibitory activity to inhibit sterol synthesis in cell free system in rat
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 424.53, ALogP 2.44, HBA 6, HBD 4, PSA 124.29, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(C#Cc3ccccc3)C(=O)CC2)cc1
InChIKey: SYCDCMGVFQIMAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 336.41, ALogP 3.26, HBA 3, HBD 0, PSA 51.21, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(Oc3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: JPWYHHBGIBBALT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 364.37, ALogP 3.52, HBA 4, HBD 0, PSA 60.44, QED 0.83
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F
InChIKey: YTMCTWONBYRCCU-UESPBHMZSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 356.3, ALogP 4.19, HBA 5, HBD 1, PSA 84.96, QED 0.5
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccccc12
InChIKey: BYJQAPYDPPKJGH-UHFFFAOYSA-N
Target: Uracil nucleotide/cysteinyl leukotriene receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13304
Assay: Agonist activity at human GPR17 expressed in human 1321N1 cells assessed as induction of calcium mobilization after 1 hr by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 233.22, ALogP 1.88, HBA 2, HBD 3, PSA 90.39, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)CC2)cc1
InChIKey: WVMKHZFGKXZRFP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): O=C1/C(=C/c2ccncc2)Cc2ccccc21
InChIKey: UFLITIQLRTXBDW-UKTHLTGXSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNFalpha (unknown origin)-induced adhesion of BCECF fluorescence-labeled human U937 cells to human HT-29 cells measured at 3 hrs post TNFalpha stimulation
Measurement: IC50 = 5750 nM (pChEMBL 5.239999771118164)
Descriptors: MW 221.26, ALogP 2.9, HBA 2, HBD 0, PSA 29.96, QED 0.69
Compound (SMILES): CCCc1cc(Cc2cnc(N)nc2N)cc(CCC)c1O
InChIKey: WDRBPLXHBTYNRP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 300.41, ALogP 2.84, HBA 5, HBD 3, PSA 98.05, QED 0.76
Compound (SMILES): NCCCNCCCCNCCCN
InChIKey: PFNFFQXMRSDOHW-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Activation of procaspase 2 after 24 hrs
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 202.35, ALogP -0.36, HBA 4, HBD 4, PSA 76.1, QED 0.35
Compound (SMILES): COc1c(C(C)(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: PWXGOQREGLRIRB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.49, ALogP 3.84, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): COc1c(C)cc(Cc2cnc(N)nc2N)cc1C(C)(C)C
InChIKey: KZRMSZTYHNNUOO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium berghei str. ANKA
UniProt: Q27713
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Plasmodium berghei
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 300.41, ALogP 2.85, HBA 5, HBD 2, PSA 87.05, QED 0.91
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cc(F)cc(F)c3)C(=O)CC2)cc1
InChIKey: ULFYMTMZNITFSB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 348.37, ALogP 3.64, HBA 3, HBD 0, PSA 51.21, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)CC2)cc1
InChIKey: ZQRHHQIODRUYCQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro potency against human Prostaglandin G/H synthase 1 in U937 microsomes. 
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 330.38, ALogP 3.5, HBA 3, HBD 0, PSA 51.21, QED 0.87
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: AIPVYGGMAUSRLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 258.32, ALogP 1.81, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CC(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)C)c1O
InChIKey: YZDAHKBHIGEAAB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 300.41, ALogP 3.18, HBA 5, HBD 3, PSA 98.05, QED 0.81
Compound (SMILES): CCc1cc(Cc2cnc(N)nc2N)cc(CC)c1O
InChIKey: VUYZAOCZFHLOER-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 272.35, ALogP 2.06, HBA 5, HBD 3, PSA 98.05, QED 0.79
Compound (SMILES): COc1c(C(C)C)cc(Cc2cnc(N)nc2N)cc1C(C)C
InChIKey: SMLJPKAFENVMOT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 314.43, ALogP 3.49, HBA 5, HBD 2, PSA 87.05, QED 0.88
Compound (SMILES): NS(=O)(=O)Oc1ccc(Br)cc1
InChIKey: BLGCEUZOXJETEV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory concentration against catalytic domain of human cloned carbonic anhydrase IX.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 252.09, ALogP 1.03, HBA 3, HBD 1, PSA 69.39, QED 0.85
Compound (SMILES): Cc1cc(Cc2cnc(N)nc2N)cc(C)c1O
InChIKey: JWSXYKJRCWICKV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Neisseria gonorrhoeae
UniProt: P04174
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) of Neisseria gonorrhoea
Measurement: IC50 = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 244.3, ALogP 1.55, HBA 5, HBD 3, PSA 98.05, QED 0.74
Compound (SMILES): CC(C)(C)c1cc(Cc2cnc(N)nc2N)cc(C(C)(C)C)c1O
InChIKey: UUSSTJBDWHEZEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 328.46, ALogP 3.53, HBA 5, HBD 3, PSA 98.05, QED 0.78
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IEKOTSCYBBDIJC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Concentration required to inhibit by 50% the specific binding of [3H]pentagastrin to cholecystokinin type B receptor in rabbit gastric gland
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.41, ALogP 5.17, HBA 3, HBD 2, PSA 86.71, QED 0.38
Compound (SMILES): CCCCC/N=c1\ccn(Cc2ccccc2)c2ccccc12
InChIKey: MMGAVKCAGQCFHS-LSDHQDQOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 304.44, ALogP 4.78, HBA 2, HBD 0, PSA 17.29, QED 0.58
Compound (SMILES): C#CCN(C)Cc1ccccc1
InChIKey: DPWPWRLQFGFJFI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 159.23, ALogP 1.75, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cn1c(=O)c2c(c3ccccc31)OC(C)(C)CC2
InChIKey: QKYGYGWDLFBXPC-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 243.31, ALogP 2.64, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: OQLKNTOKMBVBKV-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 354.45, ALogP 3.27, HBA 4, HBD 4, PSA 118.2, QED 0.28
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(F)ccc(O)c2C1
InChIKey: FNKBVTBXFLSTPB-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 265.37, ALogP 3.51, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIKey: NHEHIODVWGKDFV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 211.68, ALogP 2.41, HBA 3, HBD 2, PSA 41.57, QED 0.71
Compound (SMILES): Nc1ccc2ccccc2c1
InChIKey: JBIJLHTVPXGSAM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 143.19, ALogP 2.42, HBA 1, HBD 1, PSA 26.02, QED 0.56
Compound (SMILES): N#Cc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: BSYWTKZXPDAYGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 384.4, ALogP 2.82, HBA 9, HBD 1, PSA 123.85, QED 0.49
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc3c(c2)OC(CO)(CO)O3)c2nc(-c3ccco3)nn12
InChIKey: XWPUNBYJQDUILR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 463.45, ALogP 1.4, HBA 12, HBD 3, PSA 158.98, QED 0.32
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: ZWERJHJGEYCEAU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.43, ALogP 1.81, HBA 10, HBD 2, PSA 154.43, QED 0.4
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(C(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: UDSMQGVVBMEYMA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.4, ALogP 2.65, HBA 9, HBD 2, PSA 137.36, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: NENPYTRHICXVCS-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 284.36, ALogP 0.81, HBA 4, HBD 3, PSA 101.65, QED 0.67
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c2nc(-c3ccco3)nn12
InChIKey: CNEVAKTYBKERIS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.55, ALogP 0.53, HBA 12, HBD 3, PSA 177.9, QED 0.24
Compound (SMILES): Nc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: QXXUKKUVQMADQS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 374.41, ALogP 2.53, HBA 9, HBD 2, PSA 126.08, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: XUSCPSATZZCPRH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 2.5, HBA 11, HBD 1, PSA 135.59, QED 0.36
Compound (SMILES): CCOC(=O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ONKVOHAWCUQFLD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 431.46, ALogP 3.13, HBA 10, HBD 1, PSA 126.36, QED 0.39
Compound (SMILES): NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.[Na+]
InChIKey: CAKRAHQRJGUPIG-UHFFFAOYSA-M
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q920E5
Assay: Inhibition of farnesyl diphosphate synthase in Balb/C mouse osteoclast assessed as reduction in [3H]MVL incorporation into prenylated proteins preincubated for 2 hrs followed by [3H]MVL addition and measured after 4 hrs by SDS-gel electrophoresis method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 249.1, ALogP -1.27, HBA 4, HBD 6, PSA 161.31, QED 0.33
Compound (SMILES): NCc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: SEYAPVQCSVXUEY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 2, PSA 126.08, QED 0.46
Compound (SMILES): N/C(=N/O)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZYQKVWSBXADVJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.43, ALogP 2.04, HBA 10, HBD 3, PSA 158.67, QED 0.16
Compound (SMILES): COc1ccc(C(=O)/C(Cc2cc(OC)c(OC)c(OC)c2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1.[Na+]
InChIKey: ZLHQEGFYBMZQGM-RKVLWQGQSA-M
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Tested for binding affinity for human Endothelin A receptor by measuring its ability to displace [125I]-ET-1 from chinese hamster ovary cells(CHO)
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 506.51, ALogP 4.41, HBA 8, HBD 1, PSA 109.75, QED 0.32
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: QXXXZTFUFKESQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 620.84, ALogP 6.94, HBA 4, HBD 6, PSA 141.82, QED 0.08
Compound (SMILES): FC(F)(F)c1cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1
InChIKey: NNQQINUYFDRYPI-SVBPBHIXSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human mutant NK-1 receptor in which His-197 has been replaced by alanine (H197A)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 519.53, ALogP 7.54, HBA 2, HBD 0, PSA 12.47, QED 0.31
Compound (SMILES): Nc1nc(O)c2c(n1)CCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
InChIKey: YHGIDLAAAKFSTP-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: In vitro inhibition of mouse GAR transformylase
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 443.46, ALogP 1.03, HBA 8, HBD 6, PSA 187.76, QED 0.33
Compound (SMILES): NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12
InChIKey: ZUINPPQIQARTKX-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 370.54, ALogP 2.2, HBA 4, HBD 4, PSA 79.18, QED 0.38
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Evaluated for the inhibition of thymidylate synthase in intact L1210 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): CN1CCC(O)(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)o2)CC1
InChIKey: OLWWIAFRNOFHTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of human p38 delta MAP kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.4, ALogP 3.46, HBA 5, HBD 1, PSA 62.39, QED 0.78
Compound (SMILES): Cc1cc(C)cc(CO[C@H]2C3CCN(CC3)[C@H]2C(c2ccccc2)c2ccccc2)c1
InChIKey: PXZTVHCMFSPYCK-VMPREFPWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125]Substance P Binding from human Neurokinin NK1 receptor in CHO Cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 411.59, ALogP 6.11, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): FC(F)(F)c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIKey: GZAMCYJCPQMIHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.39, ALogP 5.56, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): C[C@H](N)[C@H](O)c1ccc(O)c(O)c1
InChIKey: GEFQWZLICWMTKF-CDUCUWFYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 183.21, ALogP 0.48, HBA 4, HBD 4, PSA 86.71, QED 0.5
Compound (SMILES): CNC[C@H](O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-VIFPVBQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
InChIKey: QYIYFLOTGYLRGG-GPCCPHFNSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.81, ALogP 0.62, HBA 5, HBD 3, PSA 112.73, QED 0.67
Compound (SMILES): CCOC(=O)c1cncn1[C@@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-NSHDSACASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCOC(=O)c1cncn1C(C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCC(=O)C1C(c2ccc(C)cc2)CC2CCC1N2C
InChIKey: PZEAJTAVRYLBTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to serotonin transport sites in rat frontal cortex membranes.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 271.4, ALogP 3.54, HBA 2, HBD 0, PSA 20.31, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1
InChIKey: FIAFUQMPZJWCLV-UHFFFAOYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49653
Assay: Antagonist activity against rat P2X2 receptor expressed in Xenopus laevis oocyte assessed as inhibition of alpha, beta-meATP-induced inward current by two-electrode voltage-clamp electrophysiology
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1297.3
Compound (SMILES): CCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIKey: NPUKDXXFDDZOKR-LLVKDONJSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using 11-deoxycorticosterone substrate
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 244.29, ALogP 2.67, HBA 4, HBD 0, PSA 44.12, QED 0.78
Compound (SMILES): CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIKey: OVCDSSHSILBFBN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol substrate by LC-MS/MS method
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 355.87, ALogP 5.18, HBA 4, HBD 2, PSA 48.39, QED 0.6
Compound (SMILES): N=C(N)c1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: ZCGAZJGHUJYERE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.43, ALogP 2.23, HBA 9, HBD 3, PSA 149.93, QED 0.29
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)cc2)CC1
InChIKey: UIAWUQHFYVTKHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.58, ALogP 1.5, HBA 11, HBD 1, PSA 140.68, QED 0.36
Compound (SMILES): Nc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1
InChIKey: IBPYIYGEVVBWIO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 2.14, HBA 9, HBD 2, PSA 126.08, QED 0.47
Compound (SMILES): NC(=O)c1ccc2[nH]cc(C3=CCC(NCCCCCCCNC4CC=C(c5c[nH]c6ccc(C(N)=O)cc56)CC4)CC3)c2c1
InChIKey: LXWHNYYETIMYQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Inhibitory activity against 5-hydroxytryptamine 1E receptor subtype
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 606.82, ALogP 6.55, HBA 4, HBD 6, PSA 141.82, QED 0.09
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(N)(=O)=O)cc2)c2nc(-c3ccco3)nn12
InChIKey: DZOGQCZPZSZUPY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 424.45, ALogP 1.21, HBA 10, HBD 2, PSA 160.22, QED 0.43
Compound (SMILES): CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(c2ccc(C(=N)N)cc2)=NO1)C(=O)O
InChIKey: SRRJCHGGTPFZSS-ZBFHGGJFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen (Fg) interaction with GPIIb/IIIa in gel filtered platelets
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.47, ALogP 0.95, HBA 7, HBD 5, PSA 176.19, QED 0.2
Compound (SMILES): Nc1nc2c(cnn2CCCc2cc3c(cc2S(=O)(=O)O)OCO3)c2nc(-c3ccco3)nn12
InChIKey: KMTCPHIXCANCDM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.47, ALogP 1.92, HBA 12, HBD 2, PSA 172.89, QED 0.34
Compound (SMILES): Nc1nc2c(cnn2CCCc2ccc(S(=O)(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIKey: QTZKVEDESUEFBV-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 439.46, ALogP 2.2, HBA 10, HBD 2, PSA 154.43, QED 0.38
Compound (SMILES): Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)N(CCCl)CCCl)cc2)c2nc(-c3ccco3)nn12
InChIKey: AFJNCGQVDPTGRN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [3H]MRE3008-F20 binding at human adenosine A3 receptor expressed in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 549.44, ALogP 3.03, HBA 10, HBD 1, PSA 137.44, QED 0.26
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2
InChIKey: MJKADKZSYQWGLL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 1.71, HBA 5, HBD 2, PSA 85.94, QED 0.85
Compound (SMILES): CCC(C)CNC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(CC#CCNC(C)=O)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: FYFNTNIHCKLXIV-VDDYOABDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against monkey plasma renin.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 732.97, ALogP 5.85, HBA 5, HBD 5, PSA 136.63, QED 0.08
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc(F)cc2F)CC1
InChIKey: QTZTUCOZZMQUFY-MJFSBKNWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against human quiescent cell proline dipeptidase (QPP) enzyme
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 419.47, ALogP 1.7, HBA 4, HBD 2, PSA 92.5, QED 0.76
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CCN(C)CCc3ccccn3)c2=O)c1
InChIKey: JWKDAXNMZQKVPL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 520.58, ALogP 3.89, HBA 7, HBD 0, PSA 69.36, QED 0.32
Compound (SMILES): Nc1nc(O)c2cc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: UQFCLENKCDVITL-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 439.43, ALogP 1.58, HBA 8, HBD 6, PSA 187.76, QED 0.29
Compound (SMILES): C#CCN(Cc1ccc2[nH]c(N)nc(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: LTKHPMDRMUCUEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Concentration required for 50% inhibition against dihydrofolate reductase of Streptococcus faecium
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 477.48, ALogP 1.19, HBA 7, HBD 5, PSA 178.71, QED 0.27
Compound (SMILES): O=C(O)C(=O)/C=C(\O)c1cccc(Br)c1
InChIKey: RSUKNFVVHKLNHE-YVMONPNESA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory effect on strand transfer of proximal DNA into host DNA in an extracellular HIV-1 integrase assay in experiment 2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 271.07, ALogP 2, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): N[C@H](C(=O)N1CC[C@H](F)C1)C1CCCCC1
InChIKey: MSOYZLRUNBBCGC-QWRGUYRKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity towards human ERG potassium ion channel was determined
Measurement: Ki > 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 228.31, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(Br)c1O
InChIKey: PWEZBNRZEHPIIQ-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 357.25, ALogP 2.38, HBA 4, HBD 2, PSA 61.8, QED 0.85
Compound (SMILES): CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: WAFNZAURAWBNDZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats was determined
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.57, ALogP 6.21, HBA 4, HBD 1, PSA 56.79, QED 0.38
Compound (SMILES): CC(=O)N[C@@H](Cc1csc2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HXEVSMSRSONRKR-SFHVURJKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed hNK1 using [125I]SP.
Measurement: IC50 = 15.14 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.44, ALogP 5.73, HBA 4, HBD 1, PSA 55.4, QED 0.36