lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(NC(=O)c1cccc(Cl)c1)C(=O)NN1CCC2(CCCC2)C1
InChIKey: KVYAMGXZFZSPFH-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 407.9, ALogP 2.6, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): O=C(O)CCC(NC(=O)c1cnc2ccccc2c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: LUVMNBBLMSRSRW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 452.56, ALogP 3.28, HBA 5, HBD 3, PSA 111.63, QED 0.59
Compound (SMILES): CC(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: HOSHMCLHIBIVPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of recombinant reverse transcriptase (WT) of HIV-1 IIIB
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.47
Compound (SMILES): CCCCc1nc2cc(Cl)ccc2c2nc(-c3ccc(Cl)cc3)nn12
InChIKey: UAEQEDBUYPTJIP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 371.27, ALogP 5.59, HBA 4, HBD 0, PSA 43.08, QED 0.47
Compound (SMILES): CCCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: OBTGJZLEVCWWLN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CC(C)(Oc1ccc(CCN(CCCCCC2CCCCC2)C(=O)Nc2ccc(F)cc2)cc1)C(=O)O
InChIKey: VVLHLZMVXTZBDF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.67, ALogP 7.29, HBA 3, HBD 2, PSA 78.87, QED 0.28
Compound (SMILES): CC(C)(Oc1ccc(CCN(C(=O)Nc2ccc(F)cc2F)C2CCCCCC2)cc1)C(=O)O
InChIKey: KFQNDBBADLHQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 474.55, ALogP 6.01, HBA 3, HBD 2, PSA 78.87, QED 0.46
Compound (SMILES): C1CCC([C@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CCC2CC3CCC2C3)CC1
InChIKey: XVHHJJWYEWXZAL-ZAYGBCPWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.65, ALogP 5.7, HBA 3, HBD 0, PSA 18.84, QED 0.59
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CCCC2CCCCC2)cc1
InChIKey: JWOBTRFVBVCZKU-GHTZIAJQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of Opioid receptor kappa 1 binding
Measurement: IC50 = 3131 nM (pChEMBL 5.5)
Descriptors: MW 369.55, ALogP 4.34, HBA 4, HBD 0, PSA 28.07, QED 0.72
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(I)cc1)N2C
InChIKey: YNLQRXLPKBOEEW-ISRILLDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 9280 nM (pChEMBL 5.03000020980835)
Descriptors: MW 491.37, ALogP 4.42, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CCC(O[C@H]1CC2CCC(C1C(=O)OC)N2C)c1ccccc1
InChIKey: YVTLPBYWTMWEPR-LESVLKBLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 317.43, ALogP 3.18, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1F
InChIKey: BZPYOMQCTNFFHL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 476.56, ALogP 6.25, HBA 3, HBD 2, PSA 78.87, QED 0.33
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@H]3C3CCCCC3)N2CCCC2CCCCC2)cc1
InChIKey: UMIJHKIIVRNJCH-VPUSJEBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.67, ALogP 5.9, HBA 4, HBD 0, PSA 28.07, QED 0.51
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Br)cc1)c1ccc(I)cc1)N2C
InChIKey: BHKDMCGCJODKJK-ISRILLDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 570.26, ALogP 5.18, HBA 4, HBD 0, PSA 38.77, QED 0.37
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3sc(N)nc3C)CC2C(=O)NO)cc1
InChIKey: HWRVCRDVLWYPOY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 491.57, ALogP -0.39, HBA 10, HBD 3, PSA 172.23, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(OC)cc3)C(C(=O)NO)C2)cc1
InChIKey: VUANPBMJTLCNSC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 485.54, ALogP 0.27, HBA 8, HBD 2, PSA 142.55, QED 0.42
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(Cl)c(Cl)c1)C(=O)NN1CCC2(CCCCC2)CC1
InChIKey: YULOVSUKRKDDAN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.4, ALogP 4.03, HBA 4, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CCCN(c1ncccc1NCC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CPLJMDKUVKHJLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): O=C(O)CCCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ACSUGMMZMHLDIS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 412.45, ALogP 4.13, HBA 6, HBD 2, PSA 109.06, QED 0.39
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C)N2CC2CCC(C)CC2)cc1
InChIKey: FFYFZLDCFYQWQC-CAOKTKFFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.53, ALogP 3.81, HBA 4, HBD 0, PSA 28.07, QED 0.8
Compound (SMILES): COc1ccc(C[C@@H]2CN3C(=NC[C@@H]3C3CCCCC3)N2CC2CCC(C)CC2)cc1
InChIKey: OPNCBMYHRCYEGA-ZPOFDXGNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 423.65, ALogP 5.37, HBA 4, HBD 0, PSA 28.07, QED 0.62
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: PEKGKJUBGJYRIG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 368.44, ALogP 4.68, HBA 5, HBD 1, PSA 71.76, QED 0.49
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: BWFUDYUEKKDPNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 546.72, ALogP 4.29, HBA 6, HBD 3, PSA 99.84, QED 0.41
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: RYVGFQYOLRHQKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.4
Compound (SMILES): CCCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: LUFPANDAJTYMAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 560.75, ALogP 4.68, HBA 6, HBD 3, PSA 99.84, QED 0.37
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccccc1)N2C
InChIKey: JHZOGWJGKSOSOG-WVEVRRLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 3.82, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): C[C@@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: KJMFOTCDISOHDX-MRXNPFEDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to Androgen receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.3, ALogP 3.52, HBA 5, HBD 2, PSA 101.7, QED 0.44
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccc(Br)cc1
InChIKey: VTLTXYQXSCPKFW-YPBBTIAZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 584.5, ALogP 6.86, HBA 4, HBD 0, PSA 38.77, QED 0.26
Compound (SMILES): CCN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: BUYBIVUAJHJDTC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using dTTP as substrate
Measurement: Ki = 1114 nM (pChEMBL 5.949999809265137)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)c1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KCPIIGWLHWEFLP-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 1001.11
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(NC(=O)[C@H](Cc2ccc(S(=O)(=O)O)cc2)NC(=O)O)ccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZBMMMQVJBMBKMZ-MQDBWYGVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1001.11
Compound (SMILES): CCNc1cccnc1N(CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JHLMUSUWOQINSF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 484.63, ALogP 3.5, HBA 6, HBD 3, PSA 110.43, QED 0.45
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(F)(F)F)cc3)nn12
InChIKey: IOGBBWGNBNVHQJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity for human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 360.34, ALogP 4.03, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(Br)cc1)c1ccc(Br)cc1)N2C
InChIKey: QJWIKJQDFYXPFY-WVEVRRLPSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 523.26, ALogP 5.34, HBA 4, HBD 0, PSA 38.77, QED 0.5
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(C(C)(C)C)cc3)nn12
InChIKey: BIQMGNJABZQRKZ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.45, ALogP 4.31, HBA 5, HBD 1, PSA 71.76, QED 0.6
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C=O
InChIKey: FAFCWIZUCJNALJ-UAGQMJEPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 0.98, HBA 5, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): O=C(O)CCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: OYQOWKWBEOPZQB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 398.43, ALogP 3.74, HBA 6, HBD 2, PSA 109.06, QED 0.45
Compound (SMILES): COCCc1nc2[nH]cnc2c2nc(-c3ccc(-c4ccccc4)cc3)nn12
InChIKey: ZCKQZNBYPKNEJN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of specific [3H]-CGS- 21680 binding at human adenosine A2A receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.42, ALogP 3.52, HBA 6, HBD 1, PSA 80.99, QED 0.51
Compound (SMILES): CCCCCCCN(CCc1ccc(OC(C)(C)C(=O)O)cc1)C(=O)Nc1ccc(F)cc1
InChIKey: JZVKMPJMTAXOBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Compound was tested for its agonist activity against murine Peroxisome proliferator activated receptor gamma-Gal4 chimeric receptor in transfected CV-1 cells
Measurement: EC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 458.57, ALogP 6.11, HBA 3, HBD 2, PSA 78.87, QED 0.35
Compound (SMILES): N[C@@](CCc1cccc(C(F)(F)F)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: SUBNOKFHGUEIMG-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.29, ALogP 2.14, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCCCc1ccccc1
InChIKey: RBCQCVSMIQCOMN-PCQZLOAOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 533.66, ALogP 6.88, HBA 4, HBD 0, PSA 38.77, QED 0.2
Compound (SMILES): CCCCc1nc2[nH]ncc2c2nc(-c3ccc(CCC)cc3)nn12
InChIKey: MTVNWEBRILZLFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of specific [125I]AB-MECA binding at human adenosine A3 receptor expressed in HEK293 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 334.43, ALogP 3.96, HBA 5, HBD 1, PSA 71.76, QED 0.58
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccc(I)cc1
InChIKey: VWUYWLASXQATSZ-YPBBTIAZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 631.5, ALogP 6.7, HBA 4, HBD 0, PSA 38.77, QED 0.19
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC1CCC[C@H]1NC(=O)[C@H](Cc1ccc(S(=O)(=O)O)cc1)NC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UTASPKJYLNADST-YDFZJHKUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Bos taurus
UniProt: P79266
Assay: Inhibition of [3H]propionyl-CCK-8 binding to Cholecystokinin type B receptor in bovine striatum
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 993.13, ALogP 1.41, HBA 11, HBD 11, PSA 345.38, QED 0.04
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccccc3)CC2C(=O)NO)cc1
InChIKey: QKXUIPRJJWLPIY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 449.49, ALogP 0.48, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): Cn1ccnc1SCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIKey: FDDHBCQRKNMZCU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Concentration required for the inhibition of cholesterol O-acyl transferase (ACAT) from cholesterol fed rabbit liver
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.58, ALogP 5.75, HBA 5, HBD 1, PSA 46.5, QED 0.3
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccccc1
InChIKey: AKRLDNUSUDYWEE-YPBBTIAZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 505.61, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(C)cc1)c1ccc(C)cc1)N2C
InChIKey: BRDDKFGREBLJEO-VPMYNCEMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 393.53, ALogP 4.43, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(F)cc1)N2C
InChIKey: LVODOGNPKDFXNV-ISRILLDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 383.46, ALogP 3.96, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1
InChIKey: YVXVTLGIDOACBJ-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]mibolerone from androgen receptor in intact rat ventral prostate cytosol by competitive binding assay
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 441.36, ALogP 3.34, HBA 6, HBD 3, PSA 130.8, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](O)C(C)C)CC2C(=O)NO)cc1
InChIKey: CAPSVCHNNRHIDK-LOACHALJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 415.47, ALogP -0.58, HBA 7, HBD 3, PSA 136.48, QED 0.42
Compound (SMILES): COc1cccc(CC[C@](N)(C(=O)O)C2C[C@@H]2C(=O)O)c1
InChIKey: IRMXEKLCWFUGDP-CPNOVKFWSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 293.32, ALogP 1.13, HBA 4, HBD 3, PSA 109.85, QED 0.69
Compound (SMILES): NC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: KWAYEPXDGHYGRW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 166.14, ALogP 0.69, HBA 3, HBD 1, PSA 86.23, QED 0.52
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2Cc1ccccc1
InChIKey: DVAFIFWOFNIVEV-ADCDNAHGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: IJJYXVOSNQSZOF-YJBOKZPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.41, ALogP 2.23, HBA 4, HBD 2, PSA 84.5, QED 0.71
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC=O
InChIKey: XINICLVCHOJSEW-CVEARBPZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 377.44, ALogP 0.59, HBA 5, HBD 4, PSA 124.6, QED 0.26
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(Cl)cc1)N2C
InChIKey: NYWOLUGCSRCGJB-ISRILLDMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 5960 nM (pChEMBL 5.21999979019165)
Descriptors: MW 399.92, ALogP 4.47, HBA 4, HBD 0, PSA 38.77, QED 0.7
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(c1ccccc1)c1ccc(C)cc1)N2C
InChIKey: KVVSZDPIQNKZIJ-AYXRGOPHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in the cynomolgus (macaca fascicularis) monkey caudate-putamen.
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 379.5, ALogP 4.13, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): CCC(C)(C)Nc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: RVKNVPBLJVAPAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.68, ALogP 4.28, HBA 6, HBD 3, PSA 110.43, QED 0.42
Compound (SMILES): CC1CCC(CN2C3=NC[C@H](C)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: QZTQZWUMFZZZBU-FLAMNCDFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain homogenate
Measurement: IC50 = 5061 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.52, ALogP 4.14, HBA 3, HBD 0, PSA 18.84, QED 0.78
Compound (SMILES): CCOC(OCC)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: HDXWSBKIYMJLIX-SXLOBPIMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.59, ALogP 2.18, HBA 6, HBD 4, PSA 125.99, QED 0.18
Compound (SMILES): CN(c1ncccc1NC1(C)CC1)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: FCPCXQILQCXUHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 496.64, ALogP 3.64, HBA 6, HBD 3, PSA 110.43, QED 0.46
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C=O
InChIKey: JRUBYRGXZQLBRV-MJBXVCDLSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L from human kidney
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.45, ALogP 0.78, HBA 5, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1
InChIKey: UXXQOJXBIDBUAC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Binding constant for AURKB kinase domain
Measurement: Kd = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 562.72, ALogP 5.03, HBA 8, HBD 1, PSA 92.29, QED 0.34
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1nccn1
InChIKey: ZBNSUPBFZXUCCX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 513.56, ALogP 2.92, HBA 10, HBD 1, PSA 134.32, QED 0.35
Compound (SMILES): CCN(c1ncccc1NC(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: KNRHBEZSQPGTIN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 582.78, ALogP 3.42, HBA 7, HBD 3, PSA 116.91, QED 0.35
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCCn1ccnn1
InChIKey: UXONAEUFVHGUJM-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 5920 nM (pChEMBL 5.230000019073486)
Descriptors: MW 513.56, ALogP 2.92, HBA 10, HBD 1, PSA 134.32, QED 0.35
Compound (SMILES): Cc1cccc2c1CCNC2=O
InChIKey: RLLZPXDJYADIEU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 161.2, ALogP 1.28, HBA 1, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): Cc1nc2c(C(N)=O)cccc2[nH]1
InChIKey: JCMGIFLIMIXLTP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: The compound was tested for poly(ADP-ribose)-polymerase (PARP) inhibition
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 175.19, ALogP 0.97, HBA 2, HBD 2, PSA 71.77, QED 0.68
Compound (SMILES): C1CCC(CCCN2C3=NC[C@H](C4CCCCC4)N3C[C@@H]2C2CCCCC2)CC1
InChIKey: KNEUVEGJEZODLS-JWQCQUIFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity for kappa opioid receptor
Measurement: IC50 = 4482 nM (pChEMBL 5.349999904632568)
Descriptors: MW 399.67, ALogP 6.23, HBA 3, HBD 0, PSA 18.84, QED 0.53
Compound (SMILES): CN(c1ncccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: LBKLPWXCROFAEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 WT reverse transcriptase using dTTP as substrate
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 498.65, ALogP 3.89, HBA 6, HBD 3, PSA 110.43, QED 0.48
Compound (SMILES): c1ccc2sc(CO[C@@H]3CN4CCC3CC4)cc2c1
InChIKey: GFYPTKLMKVKMDV-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [125I]alpha-bungarotoxin binding to rat nicotinic acetylcholine receptor alpha7
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 273.4, ALogP 3.51, HBA 3, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: CFQBPYBPMFYBLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 366.55, ALogP 6.72, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCCC)cc1-2
InChIKey: PTQDGARLHAJVLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 452.64, ALogP 7.8, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): O=C(N[C@@H]1C[C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)N[C@H](Cc3ccccc3)C(=O)O)N2C1=O)OCc1ccccc1
InChIKey: FORCEXNNBSDSEI-JVYGEBFASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 566.61, ALogP 3.47, HBA 5, HBD 4, PSA 140.83, QED 0.26
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: CZJDJQPIKKCDGV-WXIAYYLYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 = 5633 nM (pChEMBL 5.25)
Descriptors: MW 580.64, ALogP 3.56, HBA 6, HBD 3, PSA 129.83, QED 0.27
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OCc3ccc4ccccc4c3)cc1-2
InChIKey: FAYKLYSMOUHWAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.74, ALogP 9.75, HBA 4, HBD 0, PSA 44.76, QED 0.15
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCC(C)CC1
InChIKey: PSNOTDXLJIXMTC-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 576.74, ALogP 5.28, HBA 8, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): O=C1c2ccccc2Cc2ccccc21
InChIKey: RJGDLRCDCYRQOQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 194.23, ALogP 2.82, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): COCCOc1ccc2c(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)ncnc2c1
InChIKey: WQHVFQMJALJJSX-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 538.61, ALogP 5.28, HBA 7, HBD 2, PSA 104.84, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HDQHMEDFEGQSKT-SIZHXUMLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Binding affinity towards Endothelin A receptor in A10 rat thoracic aorta smooth muscle cells using [125I]ET1 as radioligand (Exp 2)
Measurement: Kd = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2475.95
Compound (SMILES): COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCN1CCCCC1
InChIKey: WOCIFWWPZLWINH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 592.74, ALogP 4.66, HBA 9, HBD 1, PSA 101.52, QED 0.3
Compound (SMILES): CCCC[C@H]1CN(c2cccc(C)c2C)C(=O)CN1Cc1cncn1Cc1ccc(C#N)cc1
InChIKey: KRDCKLXYBSFBNW-VWLOTQADSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of [3H]GGPP incorporation into recombinant human RhoA by Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 455.61, ALogP 4.83, HBA 5, HBD 0, PSA 65.16, QED 0.49
Compound (SMILES): N[C@@](CCc1cccc(Cl)c1)(C(=O)O)C1C[C@@H]1C(=O)O
InChIKey: GUTXZRKRYGCMAD-PFSRQVJMSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Effect on 1S,3R-ACPD-induced inhibition of forskolin stimulated cyclic-AMP in RGT cells expressing human Metabotropic glutamate receptor 3
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 297.74, ALogP 1.78, HBA 3, HBD 3, PSA 100.62, QED 0.74
Compound (SMILES): CCc1nc2cccc(CCCNC(=O)C3CC3)c2o1
InChIKey: CWDUPBUCCVAMPX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 272.35, ALogP 2.85, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): CCc1nc2cccc(CCCNC(=O)C(C)C)c2o1
InChIKey: JUTKYOLOSWUNMO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 274.36, ALogP 3.1, HBA 3, HBD 1, PSA 55.13, QED 0.82
Compound (SMILES): COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCC1=NCCN1C
InChIKey: IVLTUMFMBLDTTO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 561.69, ALogP 4.28, HBA 9, HBD 1, PSA 104.65, QED 0.37
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(=O)(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: JGKDWWQATLKFHB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 614.79, ALogP 3.95, HBA 7, HBD 3, PSA 116.91, QED 0.33
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NC(=O)N4CCN(C)CC4)ccc3[nH]2)CC1
InChIKey: ICKUJJYNBDMZDM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was tested for inhibition of HIV-1 P236L reverse transcriptase using dTTP as substrate
Measurement: Ki = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 578.74, ALogP 4.82, HBA 6, HBD 3, PSA 99.84, QED 0.36
Compound (SMILES): c1ccc2sc(CCC3CN4CCC3CC4)cc2c1
InChIKey: MBQTZDNDJHEQDS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Alpha 7 nicotinic acetylcholine receptor binding activity in PC12 cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 271.43, ALogP 4.18, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CCCCCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: LKTUQBDQKOPHIL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 394.56, ALogP 7.02, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: HLCHESOMJVGDSJ-LOYHVIPDSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 589.18, ALogP 4.56, HBA 6, HBD 2, PSA 92.15, QED 0.4
Compound (SMILES): O=C1OC2(CCN(CCc3c[nH]c4ccc(F)cc34)CC2)CN1Cc1ccccc1
InChIKey: KSQAOYHTDJHQEM-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was tested for binding affinity against Tachykinin receptor 2 from guinea pig trachea
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 407.49, ALogP 4.34, HBA 3, HBD 1, PSA 48.57, QED 0.68
Compound (SMILES): NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: USFVHFFEUZVHCE-RAVGUYNFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.63, ALogP 2.87, HBA 5, HBD 4, PSA 146.62, QED 0.26
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N21
InChIKey: USFVHFFEUZVHCE-NFGXINMFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 565.63, ALogP 2.87, HBA 5, HBD 4, PSA 146.62, QED 0.26
Compound (SMILES): CC(C)(C)CCCNC(=O)C(CCC(=O)O)NC(=O)c1cccc(Cl)c1
InChIKey: XMKYCCAWRIZFDM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 382.89, ALogP 3.25, HBA 3, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)(C)CCNC(=O)C(CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WPVGADVMVUQURM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of the specific binding of [125I](BH)-CCK-8 to Cholecystokinin type B receptor in rat brain cortex
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.45, ALogP 2.68, HBA 3, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2C(=O)NO)cc1
InChIKey: SJJAJPMVTRAZSX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 462.53, ALogP 1.13, HBA 6, HBD 2, PSA 119.49, QED 0.49
Compound (SMILES): COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccc6[nH]ccc6c5)cc4)CC3)c2cc1OC
InChIKey: JDPYFIGKIIQSSF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of platelet derived growth factor receptor beta phosphorylation in MG63 cells in the presence of human plasma
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 568.63, ALogP 5.29, HBA 8, HBD 2, PSA 114.07, QED 0.23
Compound (SMILES): CC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIKey: VCFRMFHIZUMOLS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Binding affinity against human Melatonin receptor type 1B by using 2-[125I]iodomelatonin as radioligand
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.35, ALogP 3.56, HBA 3, HBD 1, PSA 55.13, QED 0.73
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: WLHJLEXNCPIFTG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 410.55, ALogP 6.72, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: BGEQLQHMNLYKKS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.58, ALogP 7.02, HBA 4, HBD 0, PSA 44.76, QED 0.34
Compound (SMILES): CCCC(C)(C)c1ccc2c(c1)OC(C)(C)c1ccc(C(=O)OC)cc1-2
InChIKey: HYKNQHOOVGEYON-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for Cannabinoid receptor 2
Measurement: Ki = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.47, ALogP 5.85, HBA 3, HBD 0, PSA 35.53, QED 0.65
Compound (SMILES): Cc1ccc(CN2CCCNCCNCCCNCC2)cc1
InChIKey: YYKNLRGFDMOOFB-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at human CXCR4 L120F mutant expressed in COS7 cells coexpressing G protein Gqi4myr assessed as inhibition of CXCL12-induced phosphatidylinositol turnover
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 304.48, ALogP 1.36, HBA 4, HBD 3, PSA 39.33, QED 0.77
Compound (SMILES): CCN(c1nc(F)ccc1NC(C)(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XNOMYGHOMCIMHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 530.67, ALogP 4.42, HBA 6, HBD 3, PSA 110.43, QED 0.39
Compound (SMILES): CC(C)Nc1ccc(Cl)nc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CKPSYBQZPWXRMN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.07, ALogP 4.15, HBA 6, HBD 3, PSA 110.43, QED 0.41
Compound (SMILES): CC(C)Nc1ccnnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JJUAIEVIRYJTOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 485.61, ALogP 2.89, HBA 7, HBD 3, PSA 123.32, QED 0.47
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12
InChIKey: PCHYMTHJLQQDLT-VLQWODCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro inhibition of [3H]propionyl-CCK-8 binding to rat cerebral cortex membranes at Cholecystokinin type B receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.64, ALogP 3.86, HBA 5, HBD 4, PSA 140.83, QED 0.24
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cnnc2)CC1)[C@H]1Cc2ccccc2CN1
InChIKey: SQUPSEKHAYZJTP-FQLXRVMXSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: In vitro cAMP accumulation in HEK cells transfected with human Melanocortin 1 receptor (hMC1R)
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 584.12, ALogP 3.07, HBA 7, HBD 2, PSA 95.39, QED 0.33
Compound (SMILES): COC(=O)/C=C/CSc1nc(N)cc(Cl)n1
InChIKey: DDNSKKGSUFXKBV-NSCUHMNNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase (P236L)
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 259.72, ALogP 1.53, HBA 6, HBD 1, PSA 78.1, QED 0.29