lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JWKSOUFQGFGEKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 513.57, ALogP 2.64, HBA 9, HBD 0, PSA 119.13, QED 0.35
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: BGSCMPXCMQXFNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 435.96, ALogP 4.71, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC
InChIKey: LNRFTLQUUQAWMM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src kinase at 500 nM ATP
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 395.42, ALogP 3.89, HBA 8, HBD 1, PSA 94.86, QED 0.64
Compound (SMILES): CCOc1ccc(/C=C/C(=O)OC)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1c(F)cccc1Cl)C(C)C
InChIKey: BBHZJDWNUYJWFP-FSJABKHUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against caspase-8
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 651.15, ALogP 4.21, HBA 8, HBD 3, PSA 148.1, QED 0.17
Compound (SMILES): CN(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(=O)C(F)(F)F
InChIKey: DQAMCNMFLLPWQR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.38, ALogP 3.86, HBA 3, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCNCC3)CC21
InChIKey: ONUZLDLDGNZGFE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 335.45, ALogP 2.75, HBA 4, HBD 1, PSA 27.74, QED 0.91
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: ILKQRUVBTOCMJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: VPPVTAXVSCINNS-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 331.35, ALogP 0.79, HBA 5, HBD 2, PSA 100.54, QED 0.74
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2[nH]nc3cc(F)ccc23)CC1
InChIKey: NPKCLZQNGLZUCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 420.49, ALogP 3.59, HBA 4, HBD 2, PSA 84.24, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2coc3cc(F)ccc23)CC1
InChIKey: URMWJMIKSZNNLQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 420.48, ALogP 4.46, HBA 4, HBD 1, PSA 68.7, QED 0.66
Compound (SMILES): Cn1cc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: HMBHJNCGAIXIKJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 433.53, ALogP 4.21, HBA 4, HBD 1, PSA 60.49, QED 0.66
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c2c1
InChIKey: SPGZQVBCFBJOGF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 431.54, ALogP 4.07, HBA 4, HBD 2, PSA 80.58, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(Cl)c(Cl)ccc23)CC1
InChIKey: MQVUUDPTRYMPLY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 470.4, ALogP 5.37, HBA 3, HBD 2, PSA 71.35, QED 0.53
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N=[N+]=[N-])ccc3n2CCN(CC)CC)cc1
InChIKey: XRJKLEVINATTLW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum using [3H]diprenorphine binding assay
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 392.51, ALogP 5.31, HBA 5, HBD 0, PSA 79.05, QED 0.27
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2cccc(F)c2)CC1
InChIKey: GZVYNCBPEHDVIB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1
InChIKey: PXDBZSCGSQSKST-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-Diprenorphine from human mu opioid receptor expressed in HEK293-TSA cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 396.49, ALogP 4.28, HBA 6, HBD 0, PSA 73.43, QED 0.38
Compound (SMILES): O=C(O)CCNC(=O)CNC(=O)CCCc1ccc2c(n1)NCCC2
InChIKey: PTMCXHYHUJMORP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of rate of ADP-stimulated gel-filtered human platelet aggregation mediated by integrin alphaIIb beta-3 in PLAGGIN assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.4, ALogP 0.47, HBA 5, HBD 4, PSA 120.42, QED 0.51
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccc(N=[N+]=[N-])cc2)CC1
InChIKey: JJNIRYXPIANNDH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum using [3H]diprenorphine binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 435.53, ALogP 4.62, HBA 5, HBD 0, PSA 98.61, QED 0.26
Compound (SMILES): O=C1C(Nc2ccccc2)=CC(=O)c2ncccc21
InChIKey: GXIJYWUWLNHKNW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 250.26, ALogP 2.46, HBA 4, HBD 1, PSA 59.06, QED 0.89
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(C(F)(F)F)ccc23)CC1
InChIKey: ULBUUAFUKXEBCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.99 nM (pChEMBL 9)
Descriptors: MW 469.51, ALogP 5.08, HBA 3, HBD 2, PSA 71.35, QED 0.55
Compound (SMILES): CN(C)CC1CC2c3ccccc3Oc3ccc(Cl)cc3N2O1
InChIKey: VMLLHZVDHFWOOM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 330.82, ALogP 4.26, HBA 4, HBD 0, PSA 24.94, QED 0.82
Compound (SMILES): O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12
InChIKey: WKVZBEWEEYDDMO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 440.55, ALogP 5.48, HBA 4, HBD 4, PSA 106.18, QED 0.26
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIKey: AKHJHGFAKBSNDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 364.41, ALogP 3.39, HBA 7, HBD 3, PSA 132.99, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)C2=O
InChIKey: PKNHRPIRHMNNHQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in COS-7 cells
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 533.63, ALogP 2.26, HBA 9, HBD 0, PSA 126.97, QED 0.42
Compound (SMILES): O=C1c2cc(Cl)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CAQYVHKVLYTXRT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 489.98, ALogP 3.51, HBA 7, HBD 0, PSA 92.83, QED 0.49
Compound (SMILES): CN(c1ccc(N=[N+]=[N-])cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: ZGKLZGMAGDHXEN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum using [3H]diprenorphine binding assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 473.58, ALogP 4.4, HBA 6, HBD 2, PSA 104.93, QED 0.38
Compound (SMILES): CN(c1ccc([N+]#N)cc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5
InChIKey: YWQHZAFCJGFSEL-UHFFFAOYSA-O
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Opioid receptor kappa 1 apparent binding constant from guinea pig cerebellum using [3H]diprenorphine binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 459.57, ALogP 3.95, HBA 6, HBD 2, PSA 84.32, QED 0.67
Compound (SMILES): Cc1cccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c12
InChIKey: JOAYDGACBFIMIA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: AYGLZYIWAZBQDC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CSc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: AACTUBFOGVFADC-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 501.63, ALogP 3.58, HBA 8, HBD 0, PSA 92.83, QED 0.36
Compound (SMILES): O=C1c2cc(F)ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: RVWSEMKVGGVMFS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in HEK cells
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: VGCCDDCHXNJOMD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): CCCCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SNWNTDPDTKRCGC-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 593.79, ALogP 5.35, HBA 6, HBD 3, PSA 114.87, QED 0.18
Compound (SMILES): O=C(NO)c1c(F)cccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: SMUHFCXUZGSRMF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.42, ALogP 3.2, HBA 5, HBD 2, PSA 95.94, QED 0.4
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2ccc3cc(F)ccc3c2)CC1
InChIKey: OKKGMDDMZPMRPO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(C(F)(F)F)cc2)CC1
InChIKey: URNFYSXQOHQAJN-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.43, ALogP 3.06, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccc(F)cc23)CC1
InChIKey: XZGSTXKWHGPPEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 430.52, ALogP 4.87, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-QZTJIDSGSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): C[C@H]1CNC[C@@H]1c1c[nH]cn1
InChIKey: KTEPQLOOQDLKHF-BQBZGAKWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Binding affinity to H-1 receptor was determined in guinea pig brain tissue using [3H]- N alpha-methylhistamine ligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 0.73, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2cccc3ccccc23)CC1
InChIKey: HRZOOXCBXLHFRO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.55, ALogP 4.82, HBA 3, HBD 1, PSA 55.56, QED 0.65
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2cccc3ccccc23)CC1
InChIKey: JNYHVVZVSHDECL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.53, ALogP 4.73, HBA 3, HBD 1, PSA 55.56, QED 0.66
Compound (SMILES): CN(C)CC1(C)CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQGTWGRGLDAJSE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCCCn1c(=O)[nH]n(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: PWNRWNDSJIDVON-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 608.76, ALogP 3.75, HBA 9, HBD 4, PSA 151.11, QED 0.13
Compound (SMILES): O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: IVTKCTFTVKYWIQ-WEVVVXLNSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 342.38, ALogP 1.9, HBA 4, HBD 3, PSA 95.5, QED 0.34
Compound (SMILES): CCCCCCn1ncn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WIUBNXGLGAMZDB-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): CCCCCCn1cnn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: HONYGDGBHSDJFC-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 564.71, ALogP 3.68, HBA 9, HBD 3, PSA 131.14, QED 0.19
Compound (SMILES): O=C(CCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O)N1CCCC1
InChIKey: QWTOGYQGEDWWIR-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 606.75, ALogP 3, HBA 7, HBD 3, PSA 135.18, QED 0.25
Compound (SMILES): O=C1N(CCCC(F)(F)F)CCN1c1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1
InChIKey: YAWRIOMDGOIDPB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human Beta-2 adrenergic receptor expressed in CHO cells, using [125I]iodocyanopindolol
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 591.66, ALogP 4.33, HBA 6, HBD 3, PSA 114.87, QED 0.26
Compound (SMILES): NC1CC1c1ccccc1
InChIKey: AELCINSCMGFISI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COc1ccc2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1
InChIKey: LFXMPGOHPGDSCB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.78, ALogP 2.99, HBA 6, HBD 1, PSA 93.81, QED 0.72
Compound (SMILES): O=C(SCc1c(O)c2ccccc2oc1=O)c1ccccc1
InChIKey: AUVSDEFCPNVTSK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.35, ALogP 3.57, HBA 5, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: ITHOBZKJMFCARD-LHTANEHXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 699.84 nM (pChEMBL 6.159999847412109)
Descriptors: MW 557.18, ALogP 5.29, HBA 4, HBD 0, PSA 63.68, QED 0.35
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: LGLMUFXNPSGLCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 486.44, ALogP 4.32, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Oc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: DQZBYMUDSJTGLY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Antagonistic activity against NR1A/2C receptor in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.45, ALogP 4.09, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: CJJCHMQYAVQPOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 441.98, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: VGIGHGMPMUCLIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamine 2C receptor stably expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: BTSCZNWXJQSJIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human cloned 5-hydroxytryptamine 1D receptor
Measurement: IC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 294.4, ALogP 3.4, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(C)(=O)=O)CC1
InChIKey: UATDVRSFFGFTAI-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.96, ALogP 2.15, HBA 6, HBD 2, PSA 101.73, QED 0.47
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OCCCN1CCCCC1
InChIKey: RLSGBCUXLRMTPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 326.82, ALogP 2.96, HBA 5, HBD 1, PSA 64.79, QED 0.49
Compound (SMILES): O=C1c2ccccc2C(=O)N1CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: ZXIPGUHBRFTYRJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 396.45, ALogP 4.14, HBA 4, HBD 0, PSA 49.85, QED 0.61
Compound (SMILES): CNCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: LCKBEOTXTNWYRG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 280.37, ALogP 3.06, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): O=C(NCc1ccc(O)c(O)c1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: GFYMLRYNGZEAFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibition of recombinant integrase activity in a standard 3'-processing assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): CCCCCCC/N=C1/C(=O)c2ccccc2C(O)=C1O
InChIKey: FPZKWUIFHRLYBJ-JXAWBTAJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 287.36, ALogP 4.08, HBA 4, HBD 2, PSA 69.89, QED 0.77
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1Cc1ccc(Cl)cc1
InChIKey: XPNDGLZCLSCASE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.73, ALogP 3.62, HBA 3, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccccc2F)CC1
InChIKey: RYQFNVDIVFBVPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: The concentration required to inhibit [3H]spiperone binding to dopamine receptor D2 in rat brain membranes (in vitro)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 425.53, ALogP 3.7, HBA 4, HBD 0, PSA 43.86, QED 0.63
Compound (SMILES): N#CS
InChIKey: ZMZDMBWJUHKJPS-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D6N1
Assay: Inhibitory activity against mouse carbonic anhydrase XIII expressed in Escherichia coli TOP 10
Measurement: Ki = 740000 nM (pChEMBL 3.130000114440918)
Descriptors: MW 59.09, ALogP 0.4, HBA 2, HBD 1, PSA 23.79, QED 0.32
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(=O)c2c(O)oc3ccccc3c2=O)c1
InChIKey: CIVHFOCZTGGBIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.31, ALogP 2.52, HBA 6, HBD 2, PSA 113.68, QED 0.55
Compound (SMILES): COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1
InChIKey: MIMQIINYYNYLCQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 2.65, HBA 6, HBD 1, PSA 93.81, QED 0.73
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: XCUIQBHAIMNBMZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q61214
Assay: Inhibition of mouse DYRK1A expressed in Escherichia coli after 20 mins
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CSc1ccc(Cl)cc1
InChIKey: QXGGYTCKICEBFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.79, ALogP 4.17, HBA 4, HBD 1, PSA 54.37, QED 0.68
Compound (SMILES): NCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: YRZFLXOYFQEHFH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.34, ALogP 2.8, HBA 3, HBD 1, PSA 38.49, QED 0.86
Compound (SMILES): O=c1c2ccccc2sc2ccccc12
InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 70800 nM (pChEMBL 4.150000095367432)
Descriptors: MW 212.27, ALogP 3.41, HBA 2, HBD 0, PSA 17.07, QED 0.52
Compound (SMILES): O=C1C(O)=C(C(CCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21
InChIKey: HBNRXXODWCRBLL-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.47, ALogP 5.02, HBA 6, HBD 2, PSA 108.74, QED 0.55
Compound (SMILES): CN(C)CCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CQJJYGDKIDMYJM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CCCCCCN1CC(=O)N(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: DDCWENFMFNOHTP-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): O=c1oc(Nc2cccc(F)c2)nc2ccccc12
InChIKey: OECKGJSCWWREFA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 256.24, ALogP 3.07, HBA 4, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3c(F)c(F)ccc23)CC1
InChIKey: JBFPRZFBWYBGPQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 437.49, ALogP 4.34, HBA 3, HBD 2, PSA 71.35, QED 0.62
Compound (SMILES): COc1ccc(Br)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: VGTVMULINBNZTO-CPJSRVTESA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory activity against recombinant human Caspase-8
Measurement: IC50 = 1885 nM (pChEMBL 5.71999979019165)
Descriptors: MW 579.51, ALogP 3.6, HBA 6, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CN(C)CCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: SWGWJQBPCJEQJC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 308.43, ALogP 3.79, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(Cl)ccc3n2n1
InChIKey: DXAANXIRAMZBPL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 292.68, ALogP 1.81, HBA 7, HBD 1, PSA 89.61, QED 0.72
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CCCC1CCC2CCCCC2C1
InChIKey: IFXSMZUKQQEJIZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 352.47, ALogP 5.5, HBA 3, HBD 1, PSA 54.37, QED 0.73
Compound (SMILES): CC(C)N(CC1CC2c3ccccc3Cc3ccccc3N2O1)C(C)C
InChIKey: HXBMOXWVYIRYHK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 350.51, ALogP 4.96, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCC(=O)O)ccc43)cnc2n1
InChIKey: UYSWAPIEBMHQDF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 3.6-4.4
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.48, ALogP 3.26, HBA 9, HBD 3, PSA 153.37, QED 0.39
Compound (SMILES): CN(C)CCCCC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: RUNAWWHMBJYHQQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.48, ALogP 4.57, HBA 3, HBD 0, PSA 15.71, QED 0.74
Compound (SMILES): CCN(CC)CC1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: UOSUONQDJGNZCQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 322.45, ALogP 4.18, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Clc1cccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)c1
InChIKey: OZETYYSIKGRYTO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.99, ALogP 5.32, HBA 4, HBD 0, PSA 18.95, QED 0.54
Compound (SMILES): c1ccc(N2CCN(CC3CC4c5ccccc5Cc5ccccc5N4O3)CC2)cc1
InChIKey: PZVJEHWECRAJMM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.55, ALogP 4.66, HBA 4, HBD 0, PSA 18.95, QED 0.62
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: HNPFPERDNWXAGS-NFVOFSAMSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92959
Assay: TP_TRANSPORTER: inhibition of PGE1 uptake (PGE1: 0.0004 uM) in PGT-expressing HeLa cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 390.52, ALogP 3.32, HBA 4, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(O)ccc43)cnc2n1
InChIKey: XMDYYIQNDSEQJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 1.2-1.4
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 383.42, ALogP 3.11, HBA 8, HBD 3, PSA 127.07, QED 0.48
Compound (SMILES): CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: GGXICVAJURFBLW-CEYXHVGTSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.6, ALogP 4.19, HBA 5, HBD 3, PSA 86.99, QED 0.25
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3cc(N)ccc3n2n1
InChIKey: NOQPGSWCMNQGRA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 273.25, ALogP 0.74, HBA 8, HBD 2, PSA 115.63, QED 0.52
Compound (SMILES): c1ccc2c(c1)CN(CC1CC3c4ccccc4Cc4ccccc4N3O1)C2
InChIKey: XKZZKFWMYWZWDI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human cloned Histamine H1 receptor expressed in CHO cells using [3H]pyrilamine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 368.48, ALogP 4.86, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): O=c1c(C(c2ccccn2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: GTEGCGXJONRRST-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCCCC(=O)O)ccc43)cnc2n1
InChIKey: ORMJWSHZQMNLEH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 1.7-2.3
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.51, ALogP 3.65, HBA 9, HBD 3, PSA 153.37, QED 0.34
Compound (SMILES): O=c1c(C(c2cccnc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
InChIKey: VPZSZSLEYIXZRA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 445.38, ALogP 3.3, HBA 9, HBD 4, PSA 154.23, QED 0.33
Compound (SMILES): Cc1c(F)c(Oc2cccc(CCC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: QFZAVAQYVKWCMB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 454.48, ALogP 4.56, HBA 5, HBD 2, PSA 101.53, QED 0.38
Compound (SMILES): CCCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: JBHLYIVFFLNISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4e receptor expressed in CHO cells assessed as cAMP level after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 352.91, ALogP 4.41, HBA 4, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Oc1ccc(Br)cc1/C=N/Nc1ccccn1
InChIKey: VQQMWAPCKOMOKF-OVCLIPMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 292.14, ALogP 3, HBA 4, HBD 2, PSA 57.51, QED 0.68
Compound (SMILES): CCOC(=O)c1nc2c(O)nc3ccccc3n2n1
InChIKey: PTTFPEJFOCLEGM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 258.24, ALogP 1.16, HBA 7, HBD 1, PSA 89.61, QED 0.69
Compound (SMILES): Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1
InChIKey: GGUGVSSBODWDCP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Concentration required to inhibit the Mycobacterium avium Dihydrofolate reductase by 50% was determined; Range: 6.2-11
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 441.45, ALogP 2.87, HBA 9, HBD 3, PSA 153.37, QED 0.42
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QZURMXFXKAPVRT-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: 50 percent inhibition of human Matrix metalloprotease-1 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.43, ALogP 2.94, HBA 6, HBD 2, PSA 105.17, QED 0.51
Compound (SMILES): CCCCCCN1CCN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SAPDQYDQLOKLPL-LJAQVGFWSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 565.74, ALogP 4.57, HBA 6, HBD 3, PSA 114.87, QED 0.23
Compound (SMILES): CCCCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: SJGUISZVACDXEL-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 607.78, ALogP 4.88, HBA 7, HBD 3, PSA 131.94, QED 0.15
Compound (SMILES): CCCCCCN1C(=O)CN(c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)C1=O
InChIKey: OGVAHHQQCDBLHT-NDEPHWFRSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 579.72, ALogP 4.1, HBA 7, HBD 3, PSA 131.94, QED 0.18
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)C(C)C)c2)c1F
InChIKey: CTRBSTPNCDMFJG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against bovine trypsin for general specificity against serine proteases
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 425.44, ALogP 5.38, HBA 5, HBD 2, PSA 98.29, QED 0.3
Compound (SMILES): O=C(NC1=C(Cl)C(=O)c2ccccc2C1=O)C(=O)c1c(O)c2ccccc2oc1=O
InChIKey: DIVJMFVRDQHKSS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 423.76, ALogP 2.33, HBA 7, HBD 2, PSA 130.75, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C(/CCN2CCCC2)CC(c2ccccc2)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: IBWUZPIRGVUGCQ-TZHWMEPESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.69, ALogP 5.15, HBA 7, HBD 2, PSA 112.21, QED 0.21
Compound (SMILES): CCCCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: VHJGCEWLQCWKEL-YTTGMZPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 605.8, ALogP 5.37, HBA 8, HBD 3, PSA 118.25, QED 0.14
Compound (SMILES): CCCCCCn1c(C)cn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: QCMDZLZPXIFUSR-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in CHO cells expressing the cloned human receptor using 125I]iodocyanopindolol
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 577.75, ALogP 4.59, HBA 8, HBD 3, PSA 118.25, QED 0.18
Compound (SMILES): CCCCCCCCn1ccn(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)c1=O
InChIKey: WCCRCCQLQWUJKA-HKBQPEDESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Binding affinity towards human Beta-1 adrenergic receptor expressed in CHO cells, using 125I]iodocyanopindolol
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 591.78, ALogP 5.06, HBA 8, HBD 3, PSA 118.25, QED 0.15