lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)/C=C\C(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIKey: XBZZWTLKWFGIOI-MSUUIHNZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: in vitro inhibitory activity against recombinant human Protein Tyrosine Phosphatase 1b
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 489.53, ALogP 6.64, HBA 4, HBD 3, PSA 99.77, QED 0.18
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(O)cc2)cc1
InChIKey: AESGURZHBVMCOS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 356.47, ALogP 6.74, HBA 2, HBD 1, PSA 33.37, QED 0.41
Compound (SMILES): O=C(N[C@H]1CCCCN(CCCc2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: JKNXNBWFPBWWLJ-FQEVSTJZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 446.44, ALogP 2.9, HBA 4, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): CCCCc1nc2ccc(NC(C)=O)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: TXYYSFJZMAWIEZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 2, PSA 118.45, QED 0.33
Compound (SMILES): CCN1C(=O)c2c(nc(N=[N+]=[N-])n2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: MKBCATBOCWBEBI-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 392.42, ALogP 3.15, HBA 7, HBD 1, PSA 122.72, QED 0.49
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(C4CC4)c3c2C)cc1
InChIKey: OXJKHAQJZNSAJY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 321.42, ALogP 4.62, HBA 4, HBD 0, PSA 39.94, QED 0.7
Compound (SMILES): CCOc1nc2c(n1Cc1ccc(O)cc1)C(=O)N(CC)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: XILRYMOFDGAKEP-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 395.46, ALogP 2.61, HBA 7, HBD 1, PSA 83.19, QED 0.84
Compound (SMILES): CCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: XJKSERUTELYNMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nccs2)c1=O
InChIKey: ISCYRTVYNLJNLW-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.52, ALogP 2.7, HBA 8, HBD 2, PSA 119.97, QED 0.38
Compound (SMILES): COc1ccc(CCNCc2ccc3n2-c2ccccc2SC3C2=CCC(OC)(OC)C=C2)cc1OC
InChIKey: UIKNCHTVDFBRTA-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.68, ALogP 5.85, HBA 7, HBD 1, PSA 53.88, QED 0.27
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: JVGSWEOYTNRSNZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 414.5, ALogP 6.5, HBA 3, HBD 1, PSA 59.67, QED 0.34
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1)c1ccc(C#N)c(-c2cccc3ccccc23)c1
InChIKey: DOZZPCQVJJBKME-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 464.53, ALogP 5.27, HBA 5, HBD 1, PSA 85.63, QED 0.37
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)cc1
InChIKey: RXGGZGACWDLIGX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 458.48, ALogP 3.85, HBA 7, HBD 1, PSA 104.09, QED 0.47
Compound (SMILES): Cc1ccccc1-c1cc(C(O)(c2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: KKJPSAVOCOHZGT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.47, ALogP 4.42, HBA 5, HBD 1, PSA 85.63, QED 0.55
Compound (SMILES): Oc1c(I)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1I
InChIKey: SFBJAXBRJMGJQW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 644.32, ALogP 8.74, HBA 2, HBD 1, PSA 20.23, QED 0.19
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(NC)c3c2C)cc1
InChIKey: FASKULMRUUGIHB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 310.4, ALogP 3.79, HBA 5, HBD 1, PSA 51.97, QED 0.8
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(C4CCCCC4)c3c2C)cc1
InChIKey: NBNBHFSNUWEJTM-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 363.51, ALogP 5.79, HBA 4, HBD 0, PSA 39.94, QED 0.59
Compound (SMILES): O=C(N[C@H]1CSCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: NUZVLQPZRULNQH-KRWDZBQOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 572.42, ALogP 4.07, HBA 5, HBD 3, PSA 116.17, QED 0.35
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UBQWVSHGGMIXLR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 436.52, ALogP 4.63, HBA 6, HBD 1, PSA 89.35, QED 0.4
Compound (SMILES): C[C@H](NC(=O)OCc1cc(=O)c(O)co1)C(=O)OCc1cc(=O)c(O)co1
InChIKey: QMUYNWUVPXDHNO-QMMMGPOBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Compound was evaluated for inhibition of tyrosinase enzyme.
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 381.29, ALogP 0.36, HBA 10, HBD 3, PSA 165.51, QED 0.59
Compound (SMILES): O=C(N[C@H]1CCCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: ORMBIUNPDUTQQA-DEOSSOPVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 522.49, ALogP 3.7, HBA 5, HBD 3, PSA 133.24, QED 0.3
Compound (SMILES): CCCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: BBEWTUOVNHLBIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 520.66, ALogP 1.32, HBA 6, HBD 4, PSA 171.42, QED 0.16
Compound (SMILES): Nc1cnc(-c2ccc(F)cc2)n(CC(=O)NC(Cc2ccccc2)C(=O)c2nc3ncccc3o2)c1=O
InChIKey: FZADIGASTHDCEN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity evaluated against chymase from human heart.
Measurement: Ki = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 512.5, ALogP 2.78, HBA 9, HBD 2, PSA 146, QED 0.3
Compound (SMILES): CCCCCCCC(=O)OCC(COC)OC(=O)CCCCCCC
InChIKey: UZJUOSCDDMIVDO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 358.52, ALogP 4.81, HBA 5, HBD 0, PSA 61.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)ccc1O
InChIKey: IYDHCPVGIXHLRP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: in vitro inhibitory activity against recombinant human Protein Tyrosine Phosphatase 1b
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.54, ALogP 6.87, HBA 4, HBD 3, PSA 99.77, QED 0.21
Compound (SMILES): Cn1cncc1C(O)(C#Cc1ccc(Cl)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1
InChIKey: AYVGITDSDRJQKI-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 458.35, ALogP 5.55, HBA 4, HBD 1, PSA 61.84, QED 0.41
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QKXCOCQWEKAVGF-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.88, ALogP 2.87, HBA 7, HBD 1, PSA 83.19, QED 0.83
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HXXXHGQBKJIVJI-KGLIPLIRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 460.33, ALogP 2.98, HBA 7, HBD 1, PSA 83.19, QED 0.76
Compound (SMILES): CCN1C(=O)c2c(nc(OC)n2Cc2ccc(OC)c(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: QLOIWJUEFNGWMC-CABCVRRESA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.91, ALogP 3.17, HBA 7, HBD 0, PSA 72.19, QED 0.73
Compound (SMILES): O=C(N[C@H]1CCCCN(C/C=C/c2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: BQTLYDDOJAASCS-ZGBFETHSSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 444.42, ALogP 2.98, HBA 4, HBD 3, PSA 116.17, QED 0.57
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(Br)c(OCC(=O)O)ccc2c1
InChIKey: IMEBSWLHNBNBEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.36, ALogP 6.75, HBA 3, HBD 1, PSA 59.67, QED 0.31
Compound (SMILES): CCCCc1oc2ccccc2c1-c1ccc(-c2ccc(OCC(=O)O)cc2)cc1
InChIKey: KJFDROIUDKGBHI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 400.47, ALogP 6.57, HBA 3, HBD 1, PSA 59.67, QED 0.36
Compound (SMILES): Cc1ccccc1-c1cc(C(O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N
InChIKey: DUORQQSLNAGSSQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 428.5, ALogP 4.43, HBA 5, HBD 1, PSA 85.63, QED 0.49
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cc(C(=N)N)ccc1O)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: RTTQFIGRYFHGSR-YMPLOWLPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 603.64, ALogP 4.93, HBA 7, HBD 4, PSA 153.03, QED 0.16
Compound (SMILES): CCOC(=O)CCC(=O)N(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)c(C(F)(F)F)c1
InChIKey: JGKDGRZVRGTIIF-OQASYWHQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 587.64, ALogP 5.22, HBA 6, HBD 3, PSA 132.8, QED 0.19
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: UCZOYWFJUMVFHA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 565.68, ALogP 5.86, HBA 8, HBD 1, PSA 118.89, QED 0.23
Compound (SMILES): COc1cccc(C=O)c1OP(=O)(O)O
InChIKey: CGEZBCISRKFHLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for Src protein tyrosine kinase SH2 domain using surface plasmon resonance (SPR) assay
Measurement: IC50 = 900000 nM (pChEMBL 3.049999952316284)
Descriptors: MW 232.13, ALogP 0.98, HBA 4, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): Cc1ccccc1-c1cc(C(O)(C#Cc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: TXMWWHNPHYEWNP-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 403.49, ALogP 4.55, HBA 4, HBD 1, PSA 61.84, QED 0.51
Compound (SMILES): CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: HGFWMGARSDHJFP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 222.25, ALogP -0.16, HBA 6, HBD 0, PSA 61.82, QED 0.71
Compound (SMILES): O=C(N[C@H]1CSCCN(Cc2ccc(C(=O)c3ccccc3)cc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: MZZIJNPCDVKKIL-QHCPKHFHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 540.53, ALogP 3.26, HBA 6, HBD 3, PSA 133.24, QED 0.29
Compound (SMILES): O=C(N[C@H]1CSCCN(C/C=C/c2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1
InChIKey: VNOAELOPLHJIJH-QTWIXLPOSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity towards p60 Src tyrosine kinase using scintillation proximity assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 462.46, ALogP 2.55, HBA 5, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2ccccc12
InChIKey: LNLSOYAZTUDAOY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 479.56, ALogP 0.1, HBA 6, HBD 4, PSA 177.41, QED 0.18
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(C4CCCC4)c3c2C)cc1
InChIKey: SKWBKIZBGPUXHN-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 349.48, ALogP 5.4, HBA 4, HBD 0, PSA 39.94, QED 0.63
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(CC4CCCC4)c3c2C)cc1
InChIKey: JCSMLHNYPGZPFO-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 363.51, ALogP 5.48, HBA 4, HBD 0, PSA 39.94, QED 0.6
Compound (SMILES): CCOc1ccc(-n2c(C)c3c(C)nnc(OC)c3c2C)cc1
InChIKey: YVNWDVIPPCJPCQ-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity for huamn alpha2-delta1 subunit of voltage gated calcium channel over-expressed in A710 cell membranes using [3H]-gabapentin
Measurement: IC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 311.39, ALogP 3.75, HBA 5, HBD 0, PSA 49.17, QED 0.74
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: DWKQSWOPFOFIHM-DJHGOXGWSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory activity was determined against bovine pancreas chymotrypsin
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 658.7, ALogP 3.8, HBA 7, HBD 4, PSA 171.21, QED 0.25
Compound (SMILES): Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: HUMKWHCZOMYLFG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 559.57, ALogP 2.74, HBA 7, HBD 3, PSA 136.18, QED 0.24
Compound (SMILES): Nc1cnc(-c2cccc(Cl)c2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIKey: NUNGDKUJSAHDEV-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: In vitro inhibitory activity was determined against human heart chymase
Measurement: Ki = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 594.02, ALogP 3.39, HBA 7, HBD 3, PSA 136.18, QED 0.23
Compound (SMILES): CCN1C(=O)c2c(nc(C(N)=O)n2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: OKICNLLOJKCBHM-QGZVFWFLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against human phosphodiesterase 5 (PDE5) enzyme
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 492.97, ALogP 2.96, HBA 7, HBD 1, PSA 106.05, QED 0.55
Compound (SMILES): CCCCc1sc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1
InChIKey: MERADDQYWVLJMW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 358.51, ALogP 7.28, HBA 2, HBD 1, PSA 20.23, QED 0.4
Compound (SMILES): CCCCc1oc2ccccc2c1Cc1ccc2c(I)c(O)ccc2c1
InChIKey: GFJUVBBGQHOSOK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 456.32, ALogP 6.83, HBA 2, HBD 1, PSA 33.37, QED 0.33
Compound (SMILES): Oc1ccc(-c2ccc(-c3c(Cc4ccc(O)cc4O)sc4ccccc34)cc2)cc1
InChIKey: NXNAJRPGPSWPIM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 424.52, ALogP 6.94, HBA 4, HBD 3, PSA 60.69, QED 0.29
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(OC)c3CC[C@H]21
InChIKey: ZRAGXRIXRXDXCR-DZGCQCFKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Tested for affinity against cloned mammalian dopamine autoreceptor (DA) D2 receptors expressed in CHO-K1 cells using [3H]spiperone as radioligand
Measurement: Ki > 217 nM (pChEMBL 6.664000034332275)
Descriptors: MW 243.35, ALogP 2.99, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: URUZCAASSFQCEX-NSCUHMNNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 476.5, ALogP 4.21, HBA 5, HBD 4, PSA 111.67, QED 0.35
Compound (SMILES): CCCCc1nc2ccc(NC(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RUOWGNIQYLRFQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 551.65, ALogP 5.84, HBA 8, HBD 2, PSA 127.68, QED 0.22
Compound (SMILES): CCCCC(=O)Nc1ccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c(=O)c2c1
InChIKey: IQIGBUKVWIOKAY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 535.65, ALogP 5.76, HBA 7, HBD 2, PSA 118.45, QED 0.22
Compound (SMILES): C=CCN1CC[C@@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-TZMCWYRMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity against [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1ccccc1-c1cc(C(O)(CCc2ccccc2)c2cncn2C)ccc1C#N
InChIKey: SEZMKJCYZBSCJV-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase-catalyzed incorporation of [3H]GGPP into biotinylated peptide of C-terminal of human K-Ras
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.52, ALogP 5.14, HBA 4, HBD 1, PSA 61.84, QED 0.48
Compound (SMILES): CNC(=O)c1cc2cc(OC)c(OC)cc2c(-c2cc(OC)c(OC)c(OC)c2)c1C(=O)OC
InChIKey: RRWJWCSZFDMVLC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.49, ALogP 3.7, HBA 8, HBD 1, PSA 101.55, QED 0.5
Compound (SMILES): COCCN(CC(=O)O)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(OC)cccc12
InChIKey: HPYDXRVGNVMZGK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 509.59, ALogP 0.11, HBA 7, HBD 4, PSA 186.64, QED 0.16
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1
InChIKey: GLBXBDIEHKDXLC-OWOJBTEDSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 477.49, ALogP 3.74, HBA 5, HBD 5, PSA 137.69, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: FHZPGIUBXYVUOY-VWGYHWLBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity for Opioid receptor mu 1
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 802.89, ALogP -2, HBA 11, HBD 10, PSA 295.61, QED 0.06
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(N)=O)C1=O
InChIKey: HUVJHCQIPGJLPU-XJYHPMDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Evaluated for its affinity towards Opioid receptor mu 1 in rat forebrain by displacing the radioligand [3H]sufentanil.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 814.9, ALogP -1.78, HBA 11, HBD 9, PSA 286.82, QED 0.08
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)C1c1cccc([N+](=O)[O-])c1
InChIKey: OVZTYDSBCJWESI-SSZFMOIBSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]nitrendipine on rat cortex homogenates.
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 346.34, ALogP 3.02, HBA 7, HBD 1, PSA 111.26, QED 0.39
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(F)c(F)c1
InChIKey: KFFYETPDJQETDP-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 375.5, ALogP 6.5, HBA 2, HBD 1, PSA 33.12, QED 0.53
Compound (SMILES): COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)C(=O)N(C)C3=O
InChIKey: SPMFHVUFODYCPG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 437.45, ALogP 3.78, HBA 7, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCNc2ccncc2)c1
InChIKey: MPTWCWHNLVMCRW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.47, ALogP 3.68, HBA 5, HBD 2, PSA 80.32, QED 0.58
Compound (SMILES): Cc1cc(OCCNc2ccncc2)cc(OS(=O)(=O)c2cccs2)c1
InChIKey: UYPODJSKAAJGNR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 390.49, ALogP 3.71, HBA 7, HBD 1, PSA 77.52, QED 0.47
Compound (SMILES): COc1cccc2c(CC(C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UWBLVGDVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at Homo sapiens (human) beta3 adrenoreceptor
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): O=C(O)COc1c(Br)cc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: RMLAQPUOYYMEEQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 608.35, ALogP 8.81, HBA 3, HBD 1, PSA 46.53, QED 0.2
Compound (SMILES): CC(=O)OC1(c2ccccc2)Sc2ccc(C(F)(F)F)cc2-n2cccc21
InChIKey: COBQMBAJYNHGLV-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.4, ALogP 5.37, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1F
InChIKey: CJYLGGVBLVNETB-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 357.51, ALogP 6.36, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=C3CC3)c3ccc(C(=O)O)cc3)ccc21
InChIKey: IBMBPTSPCXVWFN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.5, ALogP 6.33, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): O=C(CNS(=O)(=O)C1CCCCC1)NC(CCNc1ccncc1)C(=O)N1CCCCC1
InChIKey: KMUXFASJKPVMGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 465.62, ALogP 1.63, HBA 6, HBD 3, PSA 120.5, QED 0.48
Compound (SMILES): c1ccc(CNc2cccc(OCCNc3ccncc3)c2)cc1
InChIKey: MBPBHQUACISREK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.41, ALogP 4.18, HBA 4, HBD 2, PSA 46.18, QED 0.61
Compound (SMILES): CC(Cc1c[nH]c2c(OC(C)C)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: ULESUYXKBCQNSS-MBABXSBOSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 386.92, ALogP 4.86, HBA 3, HBD 3, PSA 57.28, QED 0.52
Compound (SMILES): CC(Cc1c[nH]c2cc(Br)ccc12)NCC(O)c1cccc(Cl)c1
InChIKey: AMXCZKDZJXBRRY-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 407.74, ALogP 4.84, HBA 2, HBD 3, PSA 48.05, QED 0.55
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)cc1O
InChIKey: WOTODPFQZMESJR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 486.5, ALogP 5.94, HBA 6, HBD 2, PSA 114.04, QED 0.29
Compound (SMILES): COc1cccc2c(CC(C)NCC(O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: AMHANGMCUDSEIH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 499.58, ALogP 4.58, HBA 7, HBD 3, PSA 147.15, QED 0.15
Compound (SMILES): Cc1cc(OCCNc2ccncc2)cc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])c1
InChIKey: UVESJXRHRDBPBC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards human thrombin.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.45, ALogP 3.56, HBA 8, HBD 1, PSA 120.66, QED 0.24
Compound (SMILES): O=C(O)COc1ccc(-c2ccc(-c3c(Cc4ccccc4)sc4ccccc34)cc2)cc1Br
InChIKey: XFYYSLBHZPQYCH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 529.46, ALogP 8.05, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccc(Cl)cc1
InChIKey: MRAJXEJREVLHNF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.97, ALogP 6.87, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): CN(C(=O)CCc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N(C(=O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21)[C@@H](CCCCN)C(N)=O
InChIKey: AJEDQYTWEDRRNJ-RIINPDRTSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 1471.59
Compound (SMILES): CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)N(C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccc(O)cc3)N(C)C(=O)CCc3ccc(O)cc3)[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)cc21
InChIKey: RURBMWOWPSFBSS-FECLWYEOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [125I]- HO-LVA from human Vasopressin V1a receptor in membranes of CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1525.73
Compound (SMILES): Clc1cccc2c1SC(c1ccccc1)(c1ccccc1)c1cccn1-2
InChIKey: JBFXROGEDAOQSM-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Inhibition of [3H]nitrendipine binding to L-type [Ca2+] channel in rat cortex homogenate, activity expressed as pIC50
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 373.91, ALogP 6.53, HBA 2, HBD 0, PSA 4.93, QED 0.39
Compound (SMILES): CCCCc1nc2ccc(OC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: MHLXAMCTPRJWGY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Ability to displace [125I]Sar1-Ile8-AII from angiotensin II receptor, type 1 in rabbit aorta in presence of 0.2% bovine serum albumin (BSA) was determined in vitro
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.62, ALogP 5.13, HBA 8, HBD 2, PSA 127.68, QED 0.27
Compound (SMILES): CCCCc1nc2ccc(N(C)C(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GILBNKYWAGZEOX-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]Sar1-Ile8-AII (without BSA) from type 1 Angiotensin II receptor of rabbit aorta
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 564.69, ALogP 5.53, HBA 7, HBD 1, PSA 112.9, QED 0.25
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XUXPOYGCLABTCS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Inhibitory concentration against angiotensin II receptor, type 1
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 550.67, ALogP 5.51, HBA 7, HBD 2, PSA 121.69, QED 0.25
Compound (SMILES): COc1cccc2c(C[C@H](C)NC[C@H](O)c3cccc(Cl)c3)c[nH]c12
InChIKey: YJSBONOKYYPFLW-UGSOOPFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 358.87, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.6
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1cccc(F)c1
InChIKey: OAPBVRLGTINYTD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Tested for its inhibitory activity against human glucagon receptor (hGR) expressed in CHO cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.51, ALogP 6.36, HBA 2, HBD 1, PSA 33.12, QED 0.56
Compound (SMILES): CC(C)=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: QDSXVZMDVWIEJZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-alpha was evaluated in a cotransfection assay.
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 376.54, ALogP 6.88, HBA 1, HBD 1, PSA 37.3, QED 0.63
Compound (SMILES): C=CCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIKey: ZGIBYCLLIMGXEZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 220.23, ALogP -0.38, HBA 6, HBD 0, PSA 61.82, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O
InChIKey: QCIARNIKNKKHFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Ability to inhibit binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptor in rat cerebral cortical membranes
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.67, ALogP -0.33, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2C(F)(F)F)CC1
InChIKey: XZNCKJGAEMMGKU-BOOFMNMKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 651.64, ALogP 5.59, HBA 6, HBD 5, PSA 181.1, QED 0.14
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(C/C=C/c3cccc(C(=N)N)c3)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: ZWFWYXPOPDQVDE-YJGWQCCRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Competitive inhibition of coagulation factor Xa
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 559.59, ALogP 4.74, HBA 5, HBD 4, PSA 143.8, QED 0.24
Compound (SMILES): COC(=O)c1cc2cc(OC)c(OC)cc2c(-c2cc(OC)c(OC)c(OC)c2)c1C(=O)OC
InChIKey: DLXKUXVDTKZCIZ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 470.47, ALogP 4.12, HBA 9, HBD 0, PSA 98.75, QED 0.45
Compound (SMILES): COc1cc2cc3c(c(-c4cc(OC)c(OC)c(OC)c4)c2cc1OC)COC3=O
InChIKey: WBJONNSPSBKOSD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE V), isolated from cardiac ventricle
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 410.42, ALogP 4.22, HBA 7, HBD 0, PSA 72.45, QED 0.56
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: JWJOTENAMICLJG-JLAOSSPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 528.54, ALogP 6.58, HBA 2, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: FJMGVKBLNYZNRC-GBKFHWDXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory concentration was tested on human 5-alpha reductase 1 isozyme
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.64, ALogP 6.21, HBA 2, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCCN1[C@H](C)C[C@H]2c3c(O)cccc3CC[C@H]21
InChIKey: UZURACXTLVIQPF-MRVWCRGKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.37, ALogP 3.29, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1[C@@H]2CCc3cccc(O)c3[C@@H]2C[C@@H]1C
InChIKey: UZURACXTLVIQPF-IACUBPJLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for activity against 5-hydroxytryptamine 1A receptor from bovine hippocampus
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 245.37, ALogP 3.29, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCc1oc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1
InChIKey: JIBMWJCMDPEYQP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.44, ALogP 6.82, HBA 2, HBD 1, PSA 33.37, QED 0.43
Compound (SMILES): CC(C)/C=C(/c1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIKey: RHPPBDAFUHKZQF-QNGOZBTKSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor RAR alpha
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 376.54, ALogP 6.82, HBA 1, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): C[C@@H](Cc1c[nH]c2c(OCC(=O)O)cccc12)NC[C@H](O)c1cccc(Cl)c1
InChIKey: FHEYFIGWYQJVDR-UGSOOPFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonism of recombinant human beta-3 adrenergic receptor assayed by measuring cAMP accumulation in CHO cells expressing beta3-AR
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 402.88, ALogP 3.54, HBA 4, HBD 4, PSA 94.58, QED 0.44
Compound (SMILES): CCCCCc1c(C(C)C)nc(C(C)C)c(CO)c1-c1ccccc1
InChIKey: JJSFGIZTXNWLSJ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibitory concentration against binding to the human glucagon receptor (hGR)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.52, ALogP 6.22, HBA 2, HBD 1, PSA 33.12, QED 0.58
Compound (SMILES): CC(=O)Oc1cc(S(=O)(=O)Oc2ccc(-c3ccc(-c4coc5ccccc45)cc3)cc2)ccc1C(=O)O
InChIKey: JGPIMECYDMFQMF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 528.54, ALogP 6.16, HBA 7, HBD 1, PSA 120.11, QED 0.15
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NCCc2cccc3ccccc23)C1=O
InChIKey: LYCIMXAIPATGIE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.68, ALogP 4.58, HBA 5, HBD 2, PSA 107.94, QED 0.27
Compound (SMILES): CC(=O)CCCC(=O)NC1N=C(c2ccccc2)c2ccccc2N(CC(=O)NC2=NOC(c3ccccc3)C2)C1=O
InChIKey: GPCQDPMKSUIXOO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Inhibition of binding of [3H]oxytocin with human oxytocin receptor
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 565.63, ALogP 3.66, HBA 7, HBD 2, PSA 129.53, QED 0.41
Compound (SMILES): COc1cc(OC)nc(CC(C(=O)O)C(C)(Oc2ccc(SC)cc2)c2ccccc2)n1
InChIKey: KUCJLLMSQYNCNB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.55, ALogP 4.45, HBA 7, HBD 1, PSA 90.77, QED 0.45
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: RDISPMRBPXPXDR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor X
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 468.61, ALogP 4.92, HBA 5, HBD 3, PSA 104.01, QED 0.28
Compound (SMILES): COC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZJOMBWSBLZDZAK-YANZXGQTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 331.46, ALogP 3.07, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CC(C)(C)CC(C)(C)NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YMQRRHUFVPWJAP-CKBGLNIBSA-N
Target: 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14060
Assay: Binding affinity on 3 beta-hydroxysteroid dehydrogenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.66, ALogP 5.23, HBA 3, HBD 2, PSA 58.2, QED 0.65