lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC1(c2ccc(F)cc2)c2ccccc2C2=NCCN21
InChIKey: FVOUPQLWOHOBOF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at the dopamine transporter in rat striatal tissue
Measurement: IC50 = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 268.29, ALogP 2.09, HBA 3, HBD 1, PSA 35.83, QED 0.86
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#N)ccc1-2
InChIKey: UGHWRPXZRCYTTI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 310.31, ALogP 1.51, HBA 6, HBD 0, PSA 88.22, QED 0.78
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1ccccn1
InChIKey: FKVRHGUQCGANOM-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 428.4, ALogP 4.68, HBA 5, HBD 3, PSA 125.82, QED 0.41
Compound (SMILES): C/C(=C\c1ccc(C(=O)O)cc1)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C
InChIKey: ZISXJFRVMXBXDD-NBVRZTHBSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity against retinoic Acid beta receptor using [3H]- -9-cis-Retinoic Acid in competitive binding assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.57, ALogP 7.42, HBA 1, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: PLHLCEHTTQIHQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 649.88, ALogP 5.24, HBA 7, HBD 3, PSA 140.97, QED 0.15
Compound (SMILES): COc1ccnc(C(=O)Nc2c(F)cccc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: STILDWUGEWYVOG-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 426.36, ALogP 3.67, HBA 6, HBD 3, PSA 135.05, QED 0.52
Compound (SMILES): CCC(Sc1nc(SC)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: CTAZJMUKYKCOMY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 359.48, ALogP 2.89, HBA 7, HBD 1, PSA 86.69, QED 0.41
Compound (SMILES): CCCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: PLZMNWQRIDASHR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 356.46, ALogP 2.53, HBA 7, HBD 2, PSA 112.71, QED 0.5
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N[C@H](CNC(=O)CC(=O)O)Cc1ccccc1
InChIKey: IJHVGBPKVAYMAD-OJBBTHRJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 614.74, ALogP 4.34, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(Br)ccc1-2
InChIKey: NFMFVESVKLVYJR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.2, ALogP 2.4, HBA 5, HBD 0, PSA 64.43, QED 0.77
Compound (SMILES): CC(C)S(=O)(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: WNWXKXRXXZUWLW-HNJDVHBFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to hsst3 was determined
Measurement: Ki = 3750 nM (pChEMBL 5.429999828338623)
Descriptors: MW 619.83, ALogP 3.16, HBA 7, HBD 4, PSA 163.69, QED 0.2
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCO3)CC1)c1csc2ccc(F)cc12
InChIKey: ORGSQSTZLGJRRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 414.5, ALogP 4.01, HBA 6, HBD 1, PSA 45.17, QED 0.68
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: HHHBXYJMJDRSJI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 428.53, ALogP 4.06, HBA 6, HBD 1, PSA 45.17, QED 0.66
Compound (SMILES): OC(CCN1CCN(c2cccc3[nH]ccc23)CC1)c1csc2ccc(F)cc12
InChIKey: GWCXMTRMKIIFDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 409.53, ALogP 4.77, HBA 4, HBD 2, PSA 42.5, QED 0.5
Compound (SMILES): CCN(c1ncccc1CC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GSMFRJRLFKAMMB-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 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 497.67, ALogP 4.26, HBA 5, HBD 2, PSA 98.4, QED 0.48
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(NS(C)(=O)=O)nc3cc2N1
InChIKey: JLOZHSNYHDAVSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 572 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.4, ALogP 3.76, HBA 4, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(N)nc3cc2N1
InChIKey: RHZRYZUXBBLGGR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.31, ALogP 3.97, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): COc1ccc(CNc2cc(C(F)(F)F)c3cc4c(cc3n2)NC(C)(C)CC4)cc1
InChIKey: XTZSOANPEICZQS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 415.46, ALogP 6.01, HBA 4, HBD 2, PSA 46.18, QED 0.55
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: PYDCBYWMWBYISI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.77, ALogP 4.32, HBA 5, HBD 3, PSA 125.82, QED 0.53
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: PDSGSWUNDWJOFE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 441.33, ALogP 3.57, HBA 7, HBD 3, PSA 168.96, QED 0.37
Compound (SMILES): CCCC(Sc1nc(S)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: COMOYSAYNXMJSY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 359.48, ALogP 2.85, HBA 7, HBD 2, PSA 86.69, QED 0.31
Compound (SMILES): C[S+]([O-])c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: QAVMJCZGFFCCRL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.39, ALogP 4.13, HBA 3, HBD 1, PSA 47.98, QED 0.79
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(SCC(F)(F)F)nc3cc2N1
InChIKey: IUHHXRMJIDAZFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.38, ALogP 6.04, HBA 3, HBD 1, PSA 24.92, QED 0.5
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: VZSXZFYCTCSIIL-HNJDVHBFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to hsst3 was determined
Measurement: Ki = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 583.77, ALogP 3.61, HBA 6, HBD 4, PSA 146.62, QED 0.22
Compound (SMILES): CN1c2cc3nccc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: XVKGCRCPDDCQSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.32, ALogP 4.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CC(C)Cc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JKPIHCSBJFLPKX-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.64, ALogP 3.87, HBA 5, HBD 2, PSA 98.4, QED 0.53
Compound (SMILES): CN1c2cc3nc(Br)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: VVYNZIWKACJBBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 373.22, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(S(C)(=O)=O)nc3cc2N1
InChIKey: RPRXVMKAASLJHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.39, ALogP 3.79, HBA 4, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: XKPFJBJRMRYLPA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 440.34, ALogP 4.17, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): CN(c1ncccc1CO)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: RFFVRHGYDOPFSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 457.56, ALogP 2.17, HBA 6, HBD 3, PSA 118.63, QED 0.52
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: ZHAAUSHVCCUMFA-NUQYGFQOSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Binding affinity to hsst5 was determined
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 603.81, ALogP 4.62, HBA 6, HBD 4, PSA 129.55, QED 0.17
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCN(C(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: SSIFKGIALREMAH-REVIUNNWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to hsst3 was determined
Measurement: Ki = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 617.79, ALogP 4.26, HBA 6, HBD 4, PSA 146.62, QED 0.18
Compound (SMILES): CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: GJKAHGBPCPOMPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 312.31, ALogP 4.55, HBA 2, HBD 0, PSA 16.13, QED 0.52
Compound (SMILES): CN1c2cc3nc(Cl)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: SDDPHJULYFFMMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 328.76, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): CCN(c1ncccc1COC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CACRBZIDSIEGGV-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 485.61, ALogP 3.21, HBA 6, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: RVCCCACLJWVHEM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 442.56, ALogP 4.45, HBA 6, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: LIOKFTMUGRDMBH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 423.34, ALogP 3.43, HBA 7, HBD 3, PSA 168.96, QED 0.38
Compound (SMILES): OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: SSPZTQRQPYEDFI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 81.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 402.56, ALogP 5.3, HBA 4, HBD 1, PSA 26.71, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2cnc3ccccc3c2)CC1)c1csc2ccccc12
InChIKey: FFDJMJKKWSECNE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): CCCC[S+]([O-])c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: CQKOSWRZVHXQBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 384.47, ALogP 5.3, HBA 3, HBD 1, PSA 47.98, QED 0.73
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccc(F)cc12
InChIKey: HOSAPRPVTWOIOP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(C(F)(F)F)ccn1
InChIKey: WJQLBXAOKBDLKS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.4, ALogP 5.69, HBA 5, HBD 3, PSA 125.82, QED 0.31
Compound (SMILES): Cc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: WZJSYMIZGCAZDT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.43, ALogP 4.98, HBA 5, HBD 3, PSA 125.82, QED 0.38
Compound (SMILES): CCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XGLHQQJIAXWDRG-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.58, ALogP 3.24, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: JBBXVIDGJVLZDU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 472.41, ALogP 5.19, HBA 6, HBD 3, PSA 156.07, QED 0.25
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: In vitro binding at EP1 human prostaglandin receptor using [3H]PGE-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIKey: CBDHDNQKYMVBTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(C(F)(F)F)nc3cc2N1
InChIKey: TYYOBUBDDDDKPC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.29, ALogP 5.41, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: QDPYWECADSNWDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.36, ALogP 4.46, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): CCCCSc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: VAWAQUCTWORRFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 368.47, ALogP 6.28, HBA 3, HBD 1, PSA 24.92, QED 0.51
Compound (SMILES): COc1c(C(C)=O)ccc(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: CZVZTRQYAQOLCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3nc(Cl)cc(C(F)(F)F)c3cc21
InChIKey: LZSOTBPUPCYYJR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 340.78, ALogP 5.54, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1F
InChIKey: UKROUTQOUAGVLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: GQMFTUBBCVWGHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QLRFOQAJDSEUSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 367.78, ALogP 4.09, HBA 3, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human glycogen synthase kinase-3 beta
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1
InChIKey: YZVVOFLCHCBTMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human glycogen synthase kinase-3 beta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: JVBMLUUKYDVROE-OBXRUURASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity of the Compound was tested against HIV protease enzyme.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 616.72, ALogP 1.2, HBA 7, HBD 5, PSA 183.82, QED 0.21
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: In vitro binding at EP1 human prostaglandin receptor using [3H]PGE-2 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2 expressed in xenopus oocytes
Measurement: EC50 = 56000 nM (pChEMBL 4.25)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: MNZXPIGNPIOMFO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 354.34, ALogP 2.68, HBA 5, HBD 3, PSA 115.11, QED 0.73
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O
InChIKey: NKPHEWJJTGPRSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 368.37, ALogP 3.07, HBA 5, HBD 3, PSA 115.11, QED 0.7
Compound (SMILES): O=C(O)CC(CP(=O)(O)O)C(=O)O
InChIKey: XOQVDBCNWPUEPS-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 212.09, ALogP -0.66, HBA 3, HBD 4, PSA 132.13, QED 0.44
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1Cl
InChIKey: FHEMHONHOPZATF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Cl)s3)cc21
InChIKey: ZPKGIIOSPYKWAY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 289.83, ALogP 5.68, HBA 2, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(Br)cs3)cc21
InChIKey: QRGCGNOXVSPDPZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: JCGWIDAZMHRIEY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 901.13, ALogP 7.2, HBA 10, HBD 4, PSA 189.28, QED 0.05
Compound (SMILES): O=C(O)CCCC(CP(=O)(O)O)C(=O)O
InChIKey: DAPJWNDJASACPZ-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 240.15, ALogP 0.12, HBA 3, HBD 4, PSA 132.13, QED 0.46
Compound (SMILES): CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1O
InChIKey: LSOMQLHUCGDDFP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 377.8, ALogP 3.85, HBA 4, HBD 3, PSA 91.32, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Cl)cn1)NC1CC1c1c(F)ccc(O)c1Cl
InChIKey: NTNATEYJPONKDY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 356.18, ALogP 3.91, HBA 3, HBD 3, PSA 74.25, QED 0.78
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(Br)s3)cc21
InChIKey: UCFWDQPOUVOHQR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 334.28, ALogP 5.79, HBA 2, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sccc3C)cc21
InChIKey: KDEPJXRAESNIQG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 269.41, ALogP 5.33, HBA 2, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3c(C)sc(C#N)c3C)cc21
InChIKey: PPWIAXBZZBHOPE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 308.45, ALogP 5.51, HBA 3, HBD 1, PSA 35.82, QED 0.75
Compound (SMILES): COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
InChIKey: WUADCCWRTIWANL-UHFFFAOYSA-N
Target: Carbonyl reductase [NADPH] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16152
Assay: Binding affinity to human recombinant carbonyl reductase 1 expressed in Escherichia coli assessed as NADPH oxidation using isatin as substrate
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 284.27, ALogP 2.88, HBA 5, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C=O)c3)cc21
InChIKey: FWWISRCNTSLLKK-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 283.4, ALogP 4.84, HBA 3, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: IOOSERZIXIKEMJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 901.13, ALogP 7.28, HBA 10, HBD 3, PSA 194.48, QED 0.06
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: HUAYFBQUMUPHRC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 691.96, ALogP 6.41, HBA 7, HBD 3, PSA 140.97, QED 0.1
Compound (SMILES): O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: FAPQZCFUFGJPFI-UEAHRUCRSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Functional activity in RAT-1 cells, transiently transfected with human prostaglandin EP1 receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.48, ALogP 2.54, HBA 5, HBD 4, PSA 107.22, QED 0.34
Compound (SMILES): CCCCNc1ncc(C(=O)Nc2cc(Cl)cc(Cl)c2)c(C(F)(F)F)n1
InChIKey: PLMORJHEWFLVRZ-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.22, ALogP 5.27, HBA 4, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): CO[C@@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@@]23C1
InChIKey: ALSKYCOJJPXPFS-CZUORRHYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Functional potency for Nicotinic acetylcholine receptor alpha-7 (rat brain)
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: NLRGWKVQZPYNNM-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.55, ALogP 4.71, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1cnc(NCc2ccccc2)nc1C(F)(F)F
InChIKey: IZAOYCLUCVPROS-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.24, ALogP 5.67, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccncc2)CC2CC1C2(C)C
InChIKey: FYHFPSGWNXSFBI-WXPVAWKNSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: QASVQWYKHBDCLY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3cc(C#N)sc3C)cc21
InChIKey: IUQFERNLYKKFJP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 294.42, ALogP 5.2, HBA 3, HBD 1, PSA 35.82, QED 0.78
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(N(S(C)(=O)=O)S(C)(=O)=O)nc3cc2N1
InChIKey: HJTGBKGTMOOPIW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 451.49, ALogP 3.12, HBA 6, HBD 1, PSA 96.44, QED 0.77
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: IHNBGTXJACQBDT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1403.62
Compound (SMILES): C[C@H]1OCC2(CN3CCC2C3)O1
InChIKey: BKWTWVOXJHEHBQ-UEJVZZJDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -pirenzepine providing a measure of muscarinic m1 receptor antagonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 169.22, ALogP 0.45, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): Cc1c2c(cc3c(C(F)(F)F)cc(F)nc13)C(C)CC(C)(C)N2
InChIKey: UELQYAHFAKRYJN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 326.34, ALogP 5.4, HBA 2, HBD 1, PSA 24.92, QED 0.52
Compound (SMILES): CNc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: RUNGGTPMSYVMCI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 309.34, ALogP 4.43, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccsc3C#N)cc21
InChIKey: LSXYXTJXSSHPEZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: LCPONYRJSJHDHY-LHPYZWBGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CCC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1ccncc1
InChIKey: BYOHYUJKKANCJA-NICGVCSZSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 301.43, ALogP 4.19, HBA 3, HBD 0, PSA 39.19, QED 0.78
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCN(CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCNCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: UDULQKDYBPGEMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1152.37
Compound (SMILES): CCCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: FNEUIWSCQPBECN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 342.43, ALogP 2.14, HBA 7, HBD 2, PSA 112.71, QED 0.52
Compound (SMILES): CC(C)C(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: WLGLBXWQTBMGNO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 342.43, ALogP 2, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): CCC(Sc1nc(N)c2cnn(-c3ccccc3)c2n1)C(N)=O
InChIKey: AVCVWHRIQBAKSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]CGS-21680 binding to Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 44.5 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.4, ALogP 1.75, HBA 7, HBD 2, PSA 112.71, QED 0.54
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)Cc1ccncc1
InChIKey: DPHKDPSHQYZTCI-NAYOJDKUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCC3)cc2C1=O
InChIKey: BCOWBMDVBZPNTD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.46, ALogP 3.01, HBA 6, HBD 0, PSA 67.67, QED 0.75
Compound (SMILES): CN1c2cc3nc(C#N)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: GKZRRXKEQUIKJL-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity for human androgen receptor transfected into mammalian COS-1 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 319.33, ALogP 4.29, HBA 3, HBD 0, PSA 39.92, QED 0.73
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: NMSVVRJCPKYLQQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 1.862 nM (pChEMBL 8.729999542236328)
Descriptors: MW 677.93, ALogP 6.02, HBA 7, HBD 3, PSA 140.97, QED 0.12
Compound (SMILES): CN(CCCCCCCCN(C)C(=O)CCCCCNCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C(=O)CCCCCN
InChIKey: CKHJLNLEHGUDID-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 663.91, ALogP 5.63, HBA 7, HBD 3, PSA 140.97, QED 0.13
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: ACBSCMINIXTYQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 664, ALogP 7.36, HBA 7, HBD 3, PSA 106.83, QED 0.09
Compound (SMILES): C#CCN1CCCC2Cc3c(O)cccc3CC21
InChIKey: LWAYUBPNHKMRNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 241.33, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Oc1cccc2c1CC1CCCN(C/C=C/I)C1C2
InChIKey: VLADFNAJLNALFZ-XVNBXDOJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.25, ALogP 3.52, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(Cl)ccn1
InChIKey: UCFCVIHUUHAMDX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.85, ALogP 5.33, HBA 5, HBD 3, PSA 125.82, QED 0.35
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: UWNWXSQXVWBOKI-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 473.4, ALogP 4.58, HBA 7, HBD 3, PSA 168.96, QED 0.26
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIKey: SGRJLTOOQLQDRH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3
Measurement: EC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 354.25, ALogP 0.39, HBA 5, HBD 5, PSA 186.5, QED 0.31
Compound (SMILES): COc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: KTUZQTINXXLANX-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibitory activity against HMGP(human muscle glycogen phosphorylase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 458.43, ALogP 4.68, HBA 6, HBD 3, PSA 135.05, QED 0.36
Compound (SMILES): COC(=O)N[C@]1(C(N)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZQTAMPRAONLFQI-FMTWGGRWSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 280.23, ALogP -4, HBA 8, HBD 6, PSA 171.57, QED 0.3
Compound (SMILES): CN(CCCCCCN)CCCCCCCCN(C)CCCCCCNCCC(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIKey: SFJGTBKZKWIXGN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist affinity evaluated against Muscarinic acetylcholine receptor M3 in isolated guinea pig longitudinal Ileum.
Measurement: Kd = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 635.94, ALogP 6.58, HBA 7, HBD 3, PSA 106.83, QED 0.11
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1OC
InChIKey: OHBFHJOQNCVEOU-PKNBQFBNSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.36, ALogP 3.5, HBA 4, HBD 0, PSA 44.76, QED 0.58
Compound (SMILES): COc1cc(/C=C/C(=O)OCCc2ccccc2)ccc1O
InChIKey: CZQNYPBIOHVQQN-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1O
InChIKey: LDEGDBUJVGNJEU-CSKARUKUSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC1(C)Nc2ccc(-c3csc(C#N)c3)cc2C(C)(C)C1=O
InChIKey: ZWGPOLYPUOBDPY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.42, ALogP 4.34, HBA 4, HBD 1, PSA 52.89, QED 0.85