lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c1ccc1ccc(O)cc12
InChIKey: PODSTHAFQFMETD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 288.3, ALogP 4.32, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): C[C@]12C=CC(=O)C=C1CCC1C2CC[C@]2(C)OC(=O)CCC12
InChIKey: BPEWUONYVDABNZ-WFZCBACDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 300.4, ALogP 3.59, HBA 3, HBD 0, PSA 43.37, QED 0.64
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc(C(F)(F)F)cc2)c2ccccc2)n1
InChIKey: OQHPHVFCRHNDAY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 515.62, ALogP 7.13, HBA 5, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2)n1
InChIKey: KAZKQAHXMXKWOK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 492.62, ALogP 6.02, HBA 7, HBD 1, PSA 115.84, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCCOC1
InChIKey: WHEAOWNCXPCPCE-LOOYLFGLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 572.7, ALogP 3.89, HBA 6, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCOCC1
InChIKey: PFYXADIWLAQFKJ-KHQGQIEXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 572.7, ALogP 3.89, HBA 6, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCCOC1
InChIKey: WHEAOWNCXPCPCE-QWELAOBGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 < 0.03 nM (pChEMBL 10.52299976348877)
Descriptors: MW 572.7, ALogP 3.89, HBA 6, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1cc(OC)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O
InChIKey: OHKSYBZANUOMSB-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): O=C(c1ccccc1)n1ccnc1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: FNCXIFMUUMSLCB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 376.2, ALogP 0.12, HBA 6, HBD 5, PSA 170.18, QED 0.45
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Cl)C(C)(C)CCC2(C)C
InChIKey: ARSPFAPDBRQSDD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.9, ALogP 6.45, HBA 1, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1Br)C(C)(C)CCC2(C)C
InChIKey: JRRBUWNHWCKPBW-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.36, ALogP 6.56, HBA 1, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1c(C)c2c(c(O)c1C/C=C/CCC(=O)O)C(=O)OC2
InChIKey: WCZSZEYTIVGGSD-ONEGZZNKSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: In vitro inhibition of inosine Inosine-5'-monophosphate dehydrogenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 306.31, ALogP 2.34, HBA 5, HBD 2, PSA 93.06, QED 0.62
Compound (SMILES): CC1=CCC(CC(O[Si](C)(C)C(C)(C)C)c2ccccc2I)C(=O)CC1
InChIKey: LOQZXJRMCXAAID-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Tested for inhibitory activity against gastric H+, K+-ATPase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 484.49
Compound (SMILES): Cc1nc(CC(O)(P(=O)(O)O)P(=O)(O)O)c[nH]1
InChIKey: XFBCUXWORQIWFC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 50.82 nM (pChEMBL 7.289999961853027)
Descriptors: MW 286.12, ALogP -0.74, HBA 4, HBD 6, PSA 163.97, QED 0.39
Compound (SMILES): Cn1ccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: BQICSGYHDPMTOX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 18.45 nM (pChEMBL 7.730000019073486)
Descriptors: MW 271.11, ALogP -0.53, HBA 5, HBD 5, PSA 144.91, QED 0.46
Compound (SMILES): O=P(O)(O)C(Sc1nccs1)P(=O)(O)O
InChIKey: ZLLPHFAGWFGVDT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 2404.36 nM (pChEMBL 5.619999885559082)
Descriptors: MW 291.18, ALogP 0.87, HBA 5, HBD 4, PSA 127.95, QED 0.48
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccccc2C(F)(F)F)c2ccccc2)n1
InChIKey: QSGAEYUBJNGOCX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 515.62, ALogP 7.13, HBA 5, HBD 1, PSA 72.7, QED 0.22
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(Cc3ccccc3Cl)C2=O)cc1
InChIKey: CZURMACSQFAGFQ-QFIPXVFZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=O)CC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: NFBCWKGHSOJOFD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.69, ALogP 8.53, HBA 2, HBD 1, PSA 46.17, QED 0.2
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccccc2[N+](=O)[O-])c2ccccc2)n1
InChIKey: SCQVMFLGEVVANJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 492.62, ALogP 6.02, HBA 7, HBD 1, PSA 115.84, QED 0.15
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CC(=O)CCCCCCCCCCO
InChIKey: ROLYUIWFPJVSNZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 403.61, ALogP 6.33, HBA 3, HBD 2, PSA 66.4, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)OC1(CCN(CCc3ccccn3)CC1)CC2=O
InChIKey: SPDFHNLNFIMTBW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): CCCCCCCCCCCC(=O)C(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: IBABLALBTRLAOY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 435.61, ALogP 6.17, HBA 5, HBD 1, PSA 73.86, QED 0.25
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@H]1CCOC1
InChIKey: PKJPLBXKJRGYRL-NKGNNZHESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for inhibitory activity against Human immunodeficiency virus (HIV-1) protease
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)O[C@@H]1CCOC1
InChIKey: PKJPLBXKJRGYRL-NKBYLQHSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 558.68, ALogP 3.5, HBA 6, HBD 4, PSA 117.12, QED 0.29
Compound (SMILES): N=C(N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CHQNQZTUBMLBST-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 541.63, ALogP 3.26, HBA 5, HBD 5, PSA 168.23, QED 0.16
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: LBHLMTWXRYHZBQ-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Apparent binding constant Ki=Kon/Koff
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 433.47, ALogP 1.57, HBA 10, HBD 0, PSA 116.51, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-RNHFSVANSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1ccnc(SC)c1)c1ccccc1
InChIKey: VGRJIZZBOPIEFN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494.71, ALogP 6.23, HBA 7, HBD 1, PSA 85.59, QED 0.19
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: ILKRGFKOTHKFFT-OHUGHZGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 421.59, ALogP 4.11, HBA 4, HBD 1, PSA 44.81, QED 0.65
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCN2CCOCC2)[C@H]2CCN(Cc3cccc(Cl)c3)C2=O)cc1
InChIKey: XEWSILGLGYHPRI-NDEPHWFRSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 533.08, ALogP 3.39, HBA 7, HBD 0, PSA 77.63, QED 0.4
Compound (SMILES): Cc1cccc(CCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O)c1
InChIKey: WEAFQLQAMWWHPC-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 381.3, ALogP 1.25, HBA 4, HBD 5, PSA 138.53, QED 0.4
Compound (SMILES): C/C=C/[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: HMWVXXOYSTWBTG-HTUWJCGISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 312.45, ALogP 4.64, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): Nc1nc(O)c2nc(COC(=O)CCc3ccc(C(=O)c4ccccc4)cc3)cnc2n1
InChIKey: XFLJUVQYGWBEIW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 429.44, ALogP 2.61, HBA 9, HBD 2, PSA 141.18, QED 0.33
Compound (SMILES): CS(=O)(=O)CC1CNc2nc(N)nc(O)c2N1
InChIKey: YZYVANNIBNPGCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.29, ALogP -0.99, HBA 8, HBD 4, PSA 130.23, QED 0.53
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PVVQIDJUCGYOLM-OHUGHZGNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 3261 nM (pChEMBL 5.489999771118164)
Descriptors: MW 421.59, ALogP 4.07, HBA 4, HBD 0, PSA 36.02, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccccc3)C2)cc1
InChIKey: LEBZYXLCZCFGKK-NRFANRHFSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 385.47, ALogP 2.81, HBA 5, HBD 1, PSA 73.95, QED 0.71
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccncc3)C2=O)cc1
InChIKey: KDDZVJQCAMDQTB-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 2.09, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3cccnc3)C2=O)cc1
InChIKey: ZRVKNPIDTYYJCE-FQEVSTJZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 372.43, ALogP 2.09, HBA 6, HBD 1, PSA 86.84, QED 0.72
Compound (SMILES): C[C@]12CCC(=O)C=C1C[C@@H](Sc1ccc(N=[N+]=[N-])cc1)C1C2CC[C@]2(C)C(=O)CCC12
InChIKey: UFIQNZVZPASSNX-QGICKFDUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 435.59, ALogP 6.8, HBA 4, HBD 0, PSA 82.9, QED 0.3
Compound (SMILES): c1ccc(-c2cnc(Nc3ccccn3)s2)cc1
InChIKey: YBTSWXCHAPCPGJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCCCCCCCCCC(=O)C(C)(C)C(=O)N(C)c1c(C(C)C)cccc1C(C)C
InChIKey: BQAUOMJXEDPHMC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.72, ALogP 8.41, HBA 2, HBD 0, PSA 37.38, QED 0.2
Compound (SMILES): c1ccc(-c2cnc(Nc3cnccn3)s2)cc1
InChIKey: DCRDZICLFLDBFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): CNc1nc(N)c2c(n1)NC(c1ccccc1)C(c1ccccc1)N2
InChIKey: BDUPNBLYJFUWTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.41, ALogP 3.42, HBA 6, HBD 4, PSA 87.89, QED 0.59
Compound (SMILES): Nc1nc(N)c2c(n1)NC(c1ccccc1)CN2
InChIKey: IZJDAHCBVJUGIG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 242.29, ALogP 1.22, HBA 6, HBD 4, PSA 101.88, QED 0.6
Compound (SMILES): Nc1nc(N)c2c(n1)NCC(c1ccccc1)N2
InChIKey: VEKRIXRQADJFAG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.29, ALogP 1.22, HBA 6, HBD 4, PSA 101.88, QED 0.6
Compound (SMILES): CNCC1CNc2nc(N)nc(O)c2N1
InChIKey: LHIQNSIRCHEIBK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 210.24, ALogP -0.81, HBA 7, HBD 5, PSA 108.12, QED 0.43
Compound (SMILES): Nc1nc(N2CCOCC2)c2nc(-c3ccccc3)cnc2n1
InChIKey: BIVJDBZOQRPQBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 308.35, ALogP 1.51, HBA 7, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(N)=O)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: MOPAGBUTUMYKRR-IEGUWTFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 393.53, ALogP 3.46, HBA 4, HBD 1, PSA 58.8, QED 0.73
Compound (SMILES): C[C@]12CCC(=O)C(N)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: LNDKUEXAXHAQMO-FWMAMRLESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 301.43, ALogP 3.37, HBA 3, HBD 1, PSA 60.16, QED 0.75
Compound (SMILES): Clc1ccc(C2c3ccc(Cl)cc3-c3ncncc32)cc1
InChIKey: ZKGILAGEAKMIIG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 313.19, ALogP 4.94, HBA 2, HBD 0, PSA 25.78, QED 0.5
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@@H](C)CSc4ccc(C(C)(C)O)cc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIKey: IJIUMNVXKWYQCS-QLGJRHCTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR receptor
Measurement: Kd = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 496.76, ALogP 6.78, HBA 4, HBD 3, PSA 60.69, QED 0.38
Compound (SMILES): CCc1cccc(Oc2ccnc3cc(OC)c(OC)cc23)c1
InChIKey: BXXFKNUQXUJVKP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 309.37, ALogP 4.61, HBA 4, HBD 0, PSA 40.58, QED 0.69
Compound (SMILES): [N-]=[N+]=Nc1ccc(C(=O)OCC2CNc3nc(N)nc(O)c3N2C(=O)c2ccc(N=[N+]=[N-])cc2)cc1
InChIKey: XYTYIEUHGXUSDM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.44, ALogP 3.95, HBA 10, HBD 3, PSA 228.19, QED 0.2
Compound (SMILES): CN(C)CCN(C)C(=O)c1nccnc1C(=O)N[C@@H]1CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CNC1=O
InChIKey: GJRDYTFONNSOQN-PONZHHSRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Compound was tested for it's binding affinity against human Tachykinin receptor 2
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 814.95, ALogP 1.39, HBA 9, HBD 6, PSA 210.62, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: DACRXUMALCQYAS-JHNSYDJNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 879.07, ALogP 2.4, HBA 11, HBD 8, PSA 267.49, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: HSIRWURLJCQVII-MRHHCFRNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 813.01, ALogP 2.45, HBA 10, HBD 7, PSA 238.81, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GAENVHATERNULE-ZEEPROBFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 827.04, ALogP 2.8, HBA 10, HBD 6, PSA 230.02, QED 0.1
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GTUGRJBQGCGAQL-OOAKFPIBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 826.99, ALogP 1.54, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CYICNDXWTYTFMA-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 477.69, ALogP 5.62, HBA 4, HBD 0, PSA 36.02, QED 0.44
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: CFWRGFJCHUHGTL-RZIGYZOXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 463.67, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.49
Compound (SMILES): Cc1nccn1CC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: AQHSXXBYJSGKFY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 286.12, ALogP -0.81, HBA 5, HBD 5, PSA 153.11, QED 0.45
Compound (SMILES): O=P(O)(O)C(Nc1ncc(CCc2ccccc2)s1)P(=O)(O)O
InChIKey: MELLDVPCTBWZRP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 378.28, ALogP 1.98, HBA 5, HBD 5, PSA 139.98, QED 0.46
Compound (SMILES): CSC[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: FDHUZZLLTRFCDB-YXAMPDCWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity was measured on Cytochrome P450 19A1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 332.51, ALogP 4.43, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3cccc4ccccc34)CC1)O2
InChIKey: KVIRFFFBTUTUIZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 545.66, ALogP 5.29, HBA 7, HBD 1, PSA 101.74, QED 0.35
Compound (SMILES): c1ccc(-c2cnc(Nc3ccncn3)s2)cc1
InChIKey: FSPQRRRTGAGFPK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2cnc(Nc3ncccn3)s2)cc1
InChIKey: MGPBMEUPZDYHAX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): O=C1CC2(CCN(CCc3cccc4ccccc34)CC2)Oc2ccc(NS(=O)(=O)Cc3ccccc3)cc21
InChIKey: MLGILCIYEMBRNJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 540.69, ALogP 5.82, HBA 5, HBD 1, PSA 75.71, QED 0.32
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(C)(OC1[C@@H]3C=C(COC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: POQCZOZBBFVPMC-MAGUTGTRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 552.62, ALogP 3.52, HBA 9, HBD 2, PSA 120.75, QED 0.4
Compound (SMILES): C=C(C)[C@@]12C[C@@H](C)C34OC(Cc5ccccc5)(OC1[C@@H]3C=C(CNC(=O)Cc1ccc(O)c(OC)c1)C[C@]1(O)C(=O)C(C)=C[C@@H]41)O2
InChIKey: OUYWDURTMMHBNW-XSOHGINVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Binding affinity against Vanilloid receptor in dorsal Root Ganglion (DRG) membranes using [3H]RTX binding assay.
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 627.73, ALogP 4.32, HBA 8, HBD 3, PSA 123.55, QED 0.37
Compound (SMILES): N=C(N)c1cccc(C(=O)NCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: VZUDBSUHPQVQIC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 451.51, ALogP 1.65, HBA 5, HBD 5, PSA 168.23, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)c1cccc(C(=N)N)c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: APAWDSLNWRMJAD-QFIPXVFZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 493.59, ALogP 2.68, HBA 5, HBD 5, PSA 168.23, QED 0.24
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)NC(C)(C)C)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: XQTZSVYIDWTVDS-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 449.64, ALogP 4.89, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CCCCCOc1nc(N)nc2ncc(/C(Br)=C(\Br)c3ccccc3)nc12
InChIKey: HTXOXBLLXYPOAT-CCEZHUSRSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 493.2, ALogP 5.19, HBA 6, HBD 1, PSA 86.81, QED 0.46
Compound (SMILES): O=P(O)(O)C(O)(Cn1cncn1)P(=O)(O)O
InChIKey: AHQODVZXEYHKRU-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 2197.86 nM (pChEMBL 5.659999847412109)
Descriptors: MW 273.08, ALogP -1.72, HBA 6, HBD 5, PSA 166, QED 0.4
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccnc(SC)c2)c2ccccc2)n1
InChIKey: CKCVMKGUMGSKDE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.71, ALogP 6.23, HBA 7, HBD 1, PSA 85.59, QED 0.19
Compound (SMILES): CC(C)c1cc(C(C)C)c(NS(=O)(=O)CC(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: DJIYHKZCWFHXON-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 501.73, ALogP 7.65, HBA 4, HBD 1, PSA 72.47, QED 0.27
Compound (SMILES): Nc1nc(O)c2nc(-c3ccc4ccccc4c3)cnc2n1
InChIKey: YYBQRCYPUREGKL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.3, ALogP 2.53, HBA 6, HBD 2, PSA 97.81, QED 0.56
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: OVIRLMBMKPLLBQ-QHCPKHFHSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 399.5, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.63
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN(CCCc2ccccc2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: IZVROLMEXNRNHZ-HKBQPEDESA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 503.65, ALogP 5.04, HBA 5, HBD 0, PSA 65.16, QED 0.29
Compound (SMILES): NCC1CNc2nc(N)nc(O)c2N1
InChIKey: ASKQVQDWFRVBND-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 196.21, ALogP -1.07, HBA 7, HBD 5, PSA 122.11, QED 0.39
Compound (SMILES): O=P(O)(O)C(O)(Cc1ncc[nH]1)P(=O)(O)O
InChIKey: WRMDPPUVIXTZPX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 272.09, ALogP -1.05, HBA 4, HBD 6, PSA 163.97, QED 0.38
Compound (SMILES): Nc1nccc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)cc12
InChIKey: CKPLPYKNMZXMFH-NDEPHWFRSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X was determined
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 577.67, ALogP 4.34, HBA 6, HBD 3, PSA 148.48, QED 0.28
Compound (SMILES): Nc1noc2ccc(C(=O)N[C@@H](C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)c3ccccc3)cc12
InChIKey: LKPTUGLHHHZEJM-RUZDIDTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.59, ALogP 3.83, HBA 7, HBD 4, PSA 170.41, QED 0.24
Compound (SMILES): N=C(N)c1cccc(C(=O)N2Cc3ccc(O)cc3C[C@@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: PLMQGUCIDWXZIM-AREMUKBSSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of human coagulation factor Xa.
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 569.64, ALogP 3.2, HBA 6, HBD 5, PSA 179.67, QED 0.18
Compound (SMILES): CCCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1
InChIKey: TUWDIXVIOBTDEV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 6.152 nM (pChEMBL 8.210000038146973)
Descriptors: MW 316.21, ALogP 1.15, HBA 5, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C)cccc2C)c2ccccc2)n1
InChIKey: IBUUHJHUWCNKGA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 475.68, ALogP 6.73, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): Cn1nnc2ccc(C(c3ccc(Cl)cc3)n3cncn3)cc21
InChIKey: XLMPPFTZALNBFS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: Binding affinity for Cytochrome P450 19A1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.77, ALogP 2.85, HBA 6, HBD 0, PSA 61.42, QED 0.58
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(C(C)C)cccc2C(C)C)c2ccccc2)n1
InChIKey: HHVOCSMHQKWERV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 531.79, ALogP 8.36, HBA 5, HBD 1, PSA 72.7, QED 0.18
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2ccc3c(c2)C(=O)CC2(CCN(CCc4cccc5ccccc45)CC2)O3)c1
InChIKey: QYNFZZOONQJAIB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 530.65, ALogP 4.42, HBA 7, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CCN(CCc3ccccn3)CC1)O2
InChIKey: XKYLWRMBNQDHDM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 3841 nM (pChEMBL 5.420000076293945)
Descriptors: MW 415.52, ALogP 2.5, HBA 6, HBD 1, PSA 88.6, QED 0.81
Compound (SMILES): Nc1nc(O)c2nc(COc3ccccc3)cnc2n1
InChIKey: PBQPFDUPIKHREY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 269.26, ALogP 1.29, HBA 7, HBD 2, PSA 107.04, QED 0.74
Compound (SMILES): CCOCC1CNc2nc(N)nc(N)c2N1
InChIKey: WVQOFYTWWHIHAI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 224.27, ALogP -0.12, HBA 7, HBD 4, PSA 111.11, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: GWFIDOKEVUDHAB-YZIHRLCOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 7373 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.61, ALogP 4.46, HBA 4, HBD 0, PSA 36.02, QED 0.57
Compound (SMILES): C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
InChIKey: PEOYUWUCKZVWCZ-UAABGXCFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DAMGO in rat brain membranes.
Measurement: IC50 = 3992 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.69, ALogP 5.63, HBA 4, HBD 0, PSA 36.02, QED 0.39
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)OC1CCCC1
InChIKey: UMNROTOYYWSPDV-KHQGQIEXSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 556.7, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.28
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: JATLZNPDYCNKTL-NRFANRHFSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 405.89, ALogP 3.35, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): O=P(O)(O)C(Nc1ncc[nH]1)P(=O)(O)O
InChIKey: UGJPASGLGKCVNF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 1945.36 nM (pChEMBL 5.710000038146973)
Descriptors: MW 257.08, ALogP -0.54, HBA 4, HBD 6, PSA 155.77, QED 0.39
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2ccccc2OC)c2ccccc2)n1
InChIKey: AXLMSGBVSCAKBT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 477.65, ALogP 6.12, HBA 6, HBD 1, PSA 81.93, QED 0.25
Compound (SMILES): N#Cc1ccc(Cn2cncc2CCN[C@@H]2CCN(c3ccccc3)C2=O)cc1
InChIKey: SBIMUGAYTIMITB-JOCHJYFZSA-N
Target: Geranylgeranyl transferase type-1 subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P53609
Assay: Inhibitory concentration of geranylgeranyl-protein transferase type I
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.47, ALogP 2.74, HBA 5, HBD 1, PSA 73.95, QED 0.68
Compound (SMILES): CC(C)c1cc(C(C)C)c(OC(=O)CS(=O)(=O)Nc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1
InChIKey: BEEJRQQFAJVNIU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibition of ACAT by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from cholesterol-fed rabbits.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 501.73, ALogP 7.65, HBA 4, HBD 1, PSA 72.47, QED 0.27
Compound (SMILES): Cc1ccnc(Nc2ncc(-c3ccccc3)s2)c1
InChIKey: YHTNYIOVCIPYGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity towards vascular endothelial growth factor receptor 2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.36, ALogP 4.26, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(Cl)cccc2Cl)c2ccccc2)n1
InChIKey: VHWHCDUZTFYYBW-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.52, ALogP 7.42, HBA 5, HBD 1, PSA 72.7, QED 0.21
Compound (SMILES): CCCCCCCCCCCCn1nnnc1C(NC(=O)c1c(C)cccc1C)c1ccccc1
InChIKey: WYMHIANDDRWFBX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 475.68, ALogP 6.73, HBA 5, HBD 1, PSA 72.7, QED 0.25
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(NC(=O)c2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: XHCRIGPEHHWEQL-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 537.71, ALogP 6.14, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): CCCCCCCCCCC(C)(C)NC(=O)c1c(OC)cc(OC)cc1OC
InChIKey: XLECRPQYACYKMX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.57, ALogP 5.75, HBA 4, HBD 1, PSA 56.79, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H]1COCCCCCCCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H](C)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)OC
InChIKey: GKKULMDDWMBPTR-CDWRKOINSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 883.1, ALogP 3.1, HBA 11, HBD 6, PSA 239.25, QED 0.13
Compound (SMILES): CCC(C)(N)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C
InChIKey: OQUMTPGNPJBXDI-SKVWWOFPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 700.92, ALogP 0.55, HBA 9, HBD 9, PSA 249.28, QED 0.08
Compound (SMILES): Cc1[nH]c2ccccc2c1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: MRBDOYSYHLKZAG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 467.59, ALogP 3.89, HBA 5, HBD 2, PSA 91.5, QED 0.59
Compound (SMILES): CCN(CC)c1nc(N)nc2c1NC(c1ccc(Cl)cc1)CN2
InChIKey: IPHXEBOGNDNEFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.84, ALogP 3.14, HBA 6, HBD 3, PSA 79.1, QED 0.8
Compound (SMILES): COc1ccccc1CCN1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2
InChIKey: QBFJWYVQWOPOQH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 444.55, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCNC(=O)C1=O
InChIKey: JIHDGYVUJHELTN-DSNGMDLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 597.76, ALogP 1.27, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: KNWUAZPNEHMDPN-TZRRMPRUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 583.73, ALogP 0.88, HBA 6, HBD 6, PSA 186.58, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](c2ccccc2)NC(=O)CCCCCCCNC(=O)C1=O
InChIKey: TWCDKVREOXEJMY-XPNTWCBSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 555.68, ALogP 0.62, HBA 6, HBD 6, PSA 186.58, QED 0.13
Compound (SMILES): CN(C)CC1CNc2nc(N)nc(O)c2N1
InChIKey: TYWCIFZRVHOSCW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (NOS-I)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.27, ALogP -0.47, HBA 7, HBD 4, PSA 99.33, QED 0.54
Compound (SMILES): O=C1c2ccccc2CC12CCN(CCc1cccc3ccccc13)CC2
InChIKey: LXIPAAJKLDMQAA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor expressed in HEK cells
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 355.48, ALogP 4.9, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1cc2nccc(Oc3ccccc3)c2cc1OC
InChIKey: ZQNTXGWAYYJCOZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05030
Assay: Inhibition of PDGF-BB induced PDGF-B receptor autophosphorylation in rat mesangial cells.
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 281.31, ALogP 4.04, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): CCc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: QILMPCDNRZKKIT-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Effective concentration against retinoid receptor isoform (RAR alpha) expressed in CV-1 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 5.53, HBA 2, HBD 1, PSA 54.37, QED 0.73