lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1ncc[nH]1
InChIKey: KJVHFBOUABDIQV-KDOFPFPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 397.48, ALogP 2.85, HBA 4, HBD 5, PSA 122.9, QED 0.28
Compound (SMILES): Cc1cc(OCCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PZDQWFGROZEEBN-UHFFFAOYSA-N
Target: Trypsin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P07478
Assay: Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 425.94, ALogP 3.24, HBA 5, HBD 2, PSA 117, QED 0.26
Compound (SMILES): Cc1cc(OCC2CCCN(C(=N)N)C2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: QKGIPJKYFKQJFD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested in vitro for its ability to inhibit serine protease factor Xa using benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): Cc1cc(OCC2CCN(C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CYPTUCSRAKRHJR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was tested in vitro for its ability to inhibit serine protease factor Xa using benzoyl-Ile-Glu-Gly-Arg-p-nitroanilide as substrate
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 437.95, ALogP 3.4, HBA 5, HBD 2, PSA 105.71, QED 0.41
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: HEMYMELEKVSREK-SWLSCSKDSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1A
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 483.98, ALogP 3.02, HBA 8, HBD 1, PSA 93.11, QED 0.48
Compound (SMILES): C[C@]12CCC(=O)C(SCF)=C1CCC1C2CC[C@]2(C)C(=O)CCC12
InChIKey: NJRKOHLHHUDPLF-YGHRKMAYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant for human placental Cytochrome P450 19A1
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 350.5, ALogP 5.08, HBA 3, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): CCCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: XNVUFMZAHXMTCP-OXJNMPFZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 343.49, ALogP 4.44, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): CCCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: HOPSYZDZFWQWGW-HNAYVOBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): COc1ccccc1CC(=N)N1CC2C(=O)CSC(c3ccccc3)(c3ccccc3)C2C1
InChIKey: AEGBWONMUPOGGH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 456.61, ALogP 5.02, HBA 4, HBD 1, PSA 53.39, QED 0.43
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YZOKWMYHTLQIDP-PXAZEXFGSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 443.38, ALogP 4.63, HBA 4, HBD 4, PSA 107.11, QED 0.33
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1ncc[nH]1
InChIKey: TUXGRLPRNXNACO-OLZOCXBDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 324.43, ALogP 2.17, HBA 4, HBD 4, PSA 107.11, QED 0.41
Compound (SMILES): N=C(N)Nc1ccc(C(F)(F)F)cc1
InChIKey: IUNFWMWQNWQIFS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition against Trypsin
Measurement: Ki = 63100 nM (pChEMBL 4.199999809265137)
Descriptors: MW 203.17, ALogP 2.01, HBA 1, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CCCCCCCCCC[Si](C)(C)CCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1
InChIKey: NBYATBIMYLFITE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 465.8
Compound (SMILES): CCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: PAUUVJVIWWLQGB-YOEHRIQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: LBZXCIYZKGQQCJ-BBRMVZONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: JNZJMAUXRXJFQE-TYCQRAKYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1361.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C\c1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: DDMOCKJMEBSACV-BLVVELQRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1345.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O
InChIKey: DDMOCKJMEBSACV-BCWKRUTLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 1345.64
Compound (SMILES): Cc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: GYRLGNMXIAYTEM-WFASDCNBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCCc1cc2c(s1)[C@H]1c3cc(O)c(O)cc3CC[C@@H]1NC2
InChIKey: SDSOUSANKZZJNT-YJBOKZPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 329.47, ALogP 4.05, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: DSXHSGQDLQTBSI-QUFQHBKWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1421.74
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C=O)CCCN=C(N)N
InChIKey: SJBZPPPMQQKTTO-PCKAHOCUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.63, ALogP -1.34, HBA 7, HBD 6, PSA 233.61, QED 0.07
Compound (SMILES): CN(CC(=O)NC(C=O)CCCN=C(N)N)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: JCNLZVRNXSDYLN-ZVAWYAOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against coagulation factor II (thrombin).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.66, ALogP -2.28, HBA 7, HBD 6, PSA 241.45, QED 0.05
Compound (SMILES): CN(C)c1ccccc1CC(=O)N1C[C@H]2[C@@H](C1)C(c1ccccc1)(c1ccccc1)SC[C@@H]2O
InChIKey: YWNWTGILUQBCJO-WEWMWRJBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.65, ALogP 4.42, HBA 4, HBD 1, PSA 43.78, QED 0.6
Compound (SMILES): CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: MULXJTJXJFYDDH-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: In vitro inhibition of partially purified L1210 thymidylate synthase (TS).
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 466.49, ALogP 2.31, HBA 6, HBD 4, PSA 152.69, QED 0.36
Compound (SMILES): COc1ccc2sc3c(=O)n(CCN4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c(=O)[nH]c3c2n1
InChIKey: FAROOCKBXDFBLT-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): Cc1cccc(-c2cc3c(s2)CN[C@H]2CCc4cc(O)c(O)cc4[C@H]32)c1
InChIKey: GKLDXZHGPYSMOV-HTAPYJJXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.48, ALogP 4.68, HBA 4, HBD 3, PSA 52.49, QED 0.55
Compound (SMILES): C/C(=C/C=C/C(C)=C/C(=O)O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F
InChIKey: BHIBZAZKKARFIM-XRYBSMBUSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 420.54, ALogP 6.92, HBA 2, HBD 1, PSA 46.53, QED 0.38
Compound (SMILES): C/C(=C\C(=O)O)c1cc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3C)cccc2s1
InChIKey: INBOQKPWAJGLHM-FOWTUZBSSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 420.62, ALogP 7.96, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cncnc54)c3=O)C[C@@H]21
InChIKey: WWSGGSPLXKFAEN-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): CCCCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: RZFKRQYRACLCPU-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested for the enzyme inhibitory activity against Cathepsin G
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 338.4, ALogP 4.3, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): Cc1cc(-c2ccccc2S(=O)(=O)NC(C)(C)C)ccc1C(=O)N[C@@H](CCCN=C(N)N)B1O[C@@H]2CC3CC(C3(C)C)[C@]2(C)O1
InChIKey: VOFJPFCXDXPLBO-KEUABWTOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 637.66
Compound (SMILES): N=C(N)NC(=N)Nc1ccc(Cl)c(Cl)c1
InChIKey: ZJAWVBLMRPEUPW-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 mediated cell adhesion of human M21 cells to vitronectin
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 246.1, ALogP 1.82, HBA 2, HBD 5, PSA 97.78, QED 0.39
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nccnc54)c3=O)C[C@@H]21
InChIKey: GPDUPWFFWAUFED-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): Oc1cc2c(cc1O)[C@@H]1c3cc(-c4ccccc4)sc3CN[C@H]1CC2
InChIKey: KMEFMCVBQGTUCT-HRAATJIYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 349.45, ALogP 4.38, HBA 4, HBD 3, PSA 52.49, QED 0.57
Compound (SMILES): Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C
InChIKey: SLXTWXQUEZSSTJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from RXR beta receptor in CV-1 cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 363.5, ALogP 5.52, HBA 2, HBD 1, PSA 50.19, QED 0.78
Compound (SMILES): CCOc1c(-c2cccc3sc(/C(C)=C/C(=O)O)cc23)cc(C(C)C)cc1C(C)C
InChIKey: JCUMFUZJXNRHHE-GZTJUZNOSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 422.59, ALogP 7.7, HBA 3, HBD 1, PSA 46.53, QED 0.4
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncncc54)c3=O)C[C@@H]21
InChIKey: MRHWXGAMNCRZQE-SUMWQHHRSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 449.54, ALogP 2.36, HBA 8, HBD 1, PSA 93.11, QED 0.51
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1ccccc1C2=O
InChIKey: CZODYZFOLUNSFR-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested for the enzyme inhibitory activity against Cathepsin G
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 238.24, ALogP 2.48, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN2CCCC1C2
InChIKey: GZSKEXSLDPEFPT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Relaxation of carbachol induced contractions of rat tunica muscularis mucosae
Measurement: ED50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 323.82, ALogP 2.14, HBA 4, HBD 2, PSA 67.59, QED 0.84
Compound (SMILES): COc1ccccc1[C@H](C)C(=O)N1C[C@@H]2[C@H](C1)[C@@](O)(c1ccccc1OC)CSC2(c1ccccc1)c1ccccc1
InChIKey: WRYRNQFZXCNLIL-WUYDLZCKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Compound was tested for its binding affinity to NK1 receptor in [3H]SP binding assay on human IM9 lymphoblasts cultured cell line.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 579.76, ALogP 6.46, HBA 5, HBD 1, PSA 59, QED 0.27
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2ccccc2[nH]1
InChIKey: OCQHJTWHXNLSJE-PBHICJAKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.49, ALogP 3.32, HBA 4, HBD 4, PSA 107.11, QED 0.4
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)cnc54)c3=O)C[C@@H]21
InChIKey: UHWMKXZEHKUXCT-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 463.56, ALogP 2.67, HBA 8, HBD 1, PSA 93.11, QED 0.5
Compound (SMILES): CCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: ALEUMQALMLKRIK-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 310.35, ALogP 3.52, HBA 4, HBD 1, PSA 63.6, QED 0.8
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIKey: ONVKFNZGEFTWQD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 471.39, ALogP 5.89, HBA 6, HBD 1, PSA 70.41, QED 0.48
Compound (SMILES): Nc1ccc(CC(NC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIKey: AKYQUIAWRGDGCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase 1, rat liver microsomal assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.53, ALogP 5.5, HBA 2, HBD 2, PSA 55.12, QED 0.4
Compound (SMILES): CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1
InChIKey: DRHKJLXJIQTDTD-OAHLLOKOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity against human adrenergic receptor subtype Alpha-1B adrenergic receptor using [3H]prazosin as radioligand
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 408.52, ALogP 2.34, HBA 6, HBD 2, PSA 99.88, QED 0.55
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1
InChIKey: QVXRAVFETVTALN-DYVFJYSZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 442.48, ALogP 4.34, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(OC)ccnc54)c3=O)C[C@@H]21
InChIKey: ZAUUICAVAPQWTA-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.69 nM (pChEMBL 8.180000305175781)
Descriptors: MW 478.57, ALogP 2.98, HBA 8, HBD 1, PSA 89.45, QED 0.47
Compound (SMILES): COc1cc2c(Nc3cc(OC)c(OC)c(OC)c3)c(C#N)cnc2cc1OCC1CCN(C)CC1
InChIKey: BWLSIYJKVFXNFV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 492.58, ALogP 4.61, HBA 9, HBD 1, PSA 98.1, QED 0.46
Compound (SMILES): CC1(C)OB([C@H](CCCN=C(N)N)NC(=O)c2ccccc2)OC1(C)C
InChIKey: FFKXMMYMOADSJO-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 360.27
Compound (SMILES): CCCCOC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)OCCCC)cc(OCCC)cc1C2=O
InChIKey: RWILLFCERJAPBL-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 512.56, ALogP 6.19, HBA 9, HBD 0, PSA 114.43, QED 0.17
Compound (SMILES): Cc1ccc(NC(=N)N=C(N)N)cc1
InChIKey: ILEIGUXOYKZHRK-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.24, ALogP 0.62, HBA 1, HBD 4, PSA 100.28, QED 0.39
Compound (SMILES): CCCCOC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(=O)OCCCC)cc(OC)cc1C2=O
InChIKey: YQTDTLOPRQESCI-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the enzyme inhibitory activity against Human Leukocyte Elastase (HLE)
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.5, ALogP 5.41, HBA 9, HBD 0, PSA 114.43, QED 0.22
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O
InChIKey: NCXMVPIEFNEZND-GQKBICDASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C1Cc2ccccc2C1)C(N)=O
InChIKey: NCXMVPIEFNEZND-FFRQMEGJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 1373.69
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)nc54)c3=O)C[C@@H]21
InChIKey: ZOPKBIOPCYSQDL-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against adrenoceptor alpha 1b expressed in LTK cell
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.45
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)ccnc54)c3=O)C[C@@H]21
InChIKey: FAVICDMVFZAKMY-XJKSGUPXSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 61.6 nM (pChEMBL 7.210000038146973)
Descriptors: MW 482.99, ALogP 3.62, HBA 7, HBD 1, PSA 80.22, QED 0.48
Compound (SMILES): Cc1cc(OCCN(C)c2ccncc2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: MOAKYEVSWZWMBB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested in vitro for its ability to inhibit serine protease thrombin using succinyl-Ala-p-nitroanilide as substrate
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 432.93, ALogP 4.33, HBA 6, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): Cc1cc(OCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: CVEUGTDNSRXYGZ-UHFFFAOYSA-N
Target: Trypsin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P07478
Assay: Compound was tested in vitro for its ability to inhibit serine protease trypsin using benzoyl-Phe-Val-Arg-p-nitroanilide as substrate
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 397.88, ALogP 2.46, HBA 5, HBD 2, PSA 117, QED 0.31
Compound (SMILES): N/C(=N/CCCC(NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2cc(O)ccc2C1)NCCCc1ccccc1
InChIKey: MDVBCKOUBZFSMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 631.82, ALogP 5.38, HBA 4, HBD 4, PSA 120.05, QED 0.09
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3cccc(-c4ccccc4)c3)O[C@@H]1C2
InChIKey: ARUHNEJEVKQAPD-JZQATKQDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 488.44
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4c(sc5ccccc54)c3=O)CC21
InChIKey: ZDDVINUQFJEMFL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 447.56, ALogP 3.57, HBA 6, HBD 1, PSA 67.33, QED 0.52
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)s2)c1
InChIKey: DMXLEYSBGURAQX-GBQMHVMUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 609.6
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2ccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)o2)c1
InChIKey: KTWUUUQCPDYETH-GBQMHVMUSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 593.53
Compound (SMILES): N=C(N)NC(=N)Nc1ccccc1Cl
InChIKey: MKWFJPZMYHPQIA-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human TAAR1 expressed in HEK293 cells assessed as cAMP accumulation after 20 mins by BRET assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 211.66, ALogP 1.17, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1
InChIKey: KUWBXRGRMQZCSS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 473.58, ALogP 2.59, HBA 4, HBD 6, PSA 140.33, QED 0.14
Compound (SMILES): COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIKey: FFWOKTFYGVYKIR-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [3H]PSB0413 from human platelet P2Y12 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 284.27, ALogP 2.19, HBA 5, HBD 2, PSA 83.83, QED 0.72
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)B(O)O
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against Thrombin.
Measurement: Kd = 0.041 nM (pChEMBL 10.390000343322754)
Descriptors: MW 460.34
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncccc54)c3=O)C[C@@H]21
InChIKey: ZDURCTMHLQMEOA-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.55, ALogP 2.97, HBA 7, HBD 1, PSA 80.22, QED 0.52
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(C#N)cccc54)c3=O)C[C@@H]21
InChIKey: QTWYCMUXHLMHPF-OXJNMPFZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 472.57, ALogP 3.45, HBA 7, HBD 1, PSA 91.12, QED 0.49
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3ccc(-c4ccccc4)c([N+](=O)[O-])c3)O[C@@H]1C2
InChIKey: YNGAKUMMINESNS-FIBRCKFESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 533.44
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(-c2cccc(C(=O)N[C@@H](CCCN=C(N)N)B3O[C@@H]4CC5CC(C5(C)C)[C@]4(C)O3)c2)c1
InChIKey: SNIMXCYVZZBPNP-ASHJTCRBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 603.57
Compound (SMILES): CCCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: GWXUHLWQLHEPJZ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 296.32, ALogP 3.22, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): CCCc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: ASGZSJBCACSXRC-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.83, HBA 4, HBD 2, PSA 74.6, QED 0.76
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5cccc(Cl)c54)c3=O)C[C@@H]21
InChIKey: ZIVFAPRHMPCVDA-WMLDXEAASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 3.15 nM (pChEMBL 8.5)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5c(Cl)cccc54)c3=O)C[C@@H]21
InChIKey: XOXWMHZYJHDHHV-KBXCAEBGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIKey: HMBAZAWAYQBQCT-XMMISQBUSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 487.6, ALogP 2.42, HBA 4, HBD 6, PSA 140.33, QED 0.13
Compound (SMILES): CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIKey: FJHBVJOVLFPMQE-QFIPXVFZSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human topoisomerase 1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.41, ALogP 2.35, HBA 7, HBD 2, PSA 101.65, QED 0.51
Compound (SMILES): CCCSc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: ULPXBIYMLGYNNM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2B receptor expressed in HEK 293 cells using [3H]5-HT as radioligand
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.42, ALogP 5.2, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(Cl)cc54)c3=O)C[C@@H]21
InChIKey: OGKGHTJVLKHAMN-IFXJQAMLSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 1.91 nM (pChEMBL 8.720000267028809)
Descriptors: MW 482.01, ALogP 4.23, HBA 6, HBD 1, PSA 67.33, QED 0.47
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(-c3ccccc3)nc2c1
InChIKey: XAZOEZNXZFURMS-WCBFGBOISA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of C-terminal HCV NS4A-NS3 protease
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 698.82, ALogP 5.63, HBA 8, HBD 3, PSA 156.39, QED 0.28
Compound (SMILES): COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1
InChIKey: PJZPDFUUXKKDNB-KNINVFKUSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of full-length HCV NS3 protease R155K mutant
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 774.94, ALogP 6.05, HBA 11, HBD 4, PSA 181.31, QED 0.19
Compound (SMILES): N=C(N)NCCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: VREKBHVPVINEDT-SYIFMXBLSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 500.6, ALogP 1.91, HBA 4, HBD 6, PSA 163.19, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: MMLQIMNWUNFRQK-QUFQHBKWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1423.75
Compound (SMILES): CC(C)c1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: OAUHUDOIVTUQCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.36, ALogP 4.82, HBA 2, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): CC1(C)C2CC1[C@]1(C)OB([C@H](CCCN=C(N)N)NC(=O)c3cccc(-c4cccc(NS(C)(=O)=O)c4)c3)O[C@@H]1C2
InChIKey: KIOBRCOIPVZTCH-RAWSOWQXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 581.55
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: FCIILWHQWNLPJU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 515.44, ALogP 6.28, HBA 7, HBD 1, PSA 79.64, QED 0.38
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ccc(C(N)=O)cc54)c3=O)C[C@@H]21
InChIKey: PASJPUZERLARRR-HNAYVOBHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 6.34 nM (pChEMBL 8.199999809265137)
Descriptors: MW 490.59, ALogP 2.67, HBA 7, HBD 2, PSA 110.42, QED 0.45
Compound (SMILES): COC(=O)NS(=O)(=O)c1ccccc1-c1ccc(C(=O)N[C@@H](CCCN=C(N)N)B2O[C@@H]3CC4CC(C4(C)C)[C@]3(C)O2)c(C)c1
InChIKey: VOIBTJMVYPMEOK-ZEBDJCKOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition of trypsin
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 639.58
Compound (SMILES): C[C@@H](NC(=O)C(CCCN=C(N)N)NC(=O)C(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JWTLMJAUZBYAPO-CGHJUBPDSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibition of binding of [3H]propionyl-NPY (1 nM) to Neuropeptide Y receptor type 1 in SK-N-MC cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 471.61, ALogP 3.23, HBA 3, HBD 4, PSA 122.6, QED 0.19
Compound (SMILES): CC(C)Sc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1cccnc1)CC2
InChIKey: VWAXJMNDWQKWCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 2C receptor expressed in HEK 293 cells using [3H]mesulergine as radioligand
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 381.42, ALogP 5.2, HBA 3, HBD 1, PSA 45.23, QED 0.74
Compound (SMILES): O=C(O)c1ccc2c(c1)C(SCc1cccnc1)c1ccccc1CO2
InChIKey: QPSJAHYNYKZLMW-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 363.44, ALogP 4.7, HBA 4, HBD 1, PSA 59.42, QED 0.73
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)NCCCCCCCCNC(=O)[C@H]2CN(C)CC[C@@H]2c2ccc(Cl)cc2)C1
InChIKey: HEABXBKCOZEPLO-ZRTHHSRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of high affinity DA uptake into rat synaptosomes using [3H]DA
Measurement: Ki = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 615.69, ALogP 6.34, HBA 4, HBD 2, PSA 64.68, QED 0.26
Compound (SMILES): O=C(NCCCc1ccccc1)c1ccccc1O
InChIKey: NCGDIICSZWHCQX-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the deprotonated compound was measured against scytalone dehydratase at pH 9.8
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 255.32, ALogP 2.75, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): c1ccc(CCCNc2ccnc3ccccc23)cc1
InChIKey: GVBBPBHXCFPAPH-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the deprotonated compound was measured against scytalone dehydratase at pH 9.8
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 262.36, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1cc(OCCCCN=C(N)N)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: PVSDNGWLTSTWIU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for inhibition of Trypsin
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 411.91, ALogP 2.85, HBA 5, HBD 2, PSA 117, QED 0.28
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCCCF)c2o1
InChIKey: SPSOFQGNXAPYIS-LDADJPATSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 7.57, HBA 3, HBD 1, PSA 59.67, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(C)(C)SC)C(N)=O
InChIKey: KTQLHGMKWNACND-LLTFUCSQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1345.71
Compound (SMILES): c1ccc(CCCNc2nccc3ccccc23)cc1
InChIKey: ZRAIUMVYTFUMKD-UHFFFAOYSA-N
Target: Scytalone dehydratase (SINGLE PROTEIN), Magnaporthe oryzae (strain 70-15 / FGSC 8958) (Rice blast fungus)(Pyricularia oryzae)
UniProt: P56221
Assay: The inhibitory activity (Ki) of the deprotonated compound was measured against scytalone dehydratase at pH 9.8
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 262.36, ALogP 4.28, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O
InChIKey: LQGUBLBATBMXHT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): COC(=O)c1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)cc1
InChIKey: CEEASCNCHQSPKF-AEFFLSMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 435.52, ALogP 2.5, HBA 6, HBD 4, PSA 133.83, QED 0.24
Compound (SMILES): COc1ccc2[nH]c([C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C)nc2c1
InChIKey: HOGIHVAAHRAULF-KDOFPFPSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 404.51, ALogP 3.33, HBA 5, HBD 4, PSA 116.34, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-HOCLYGCPSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: Inhibition of porcein kidney m calpain
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): C/C(=C\C(=O)O)c1cc2cccc(-c3cc(C(C)C)cc(C(C)C)c3OCC(F)(F)F)c2o1
InChIKey: ONPFJJWQNMOTPL-CXUHLZMHSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Displacement of [3H]9-cis-RA from Retinoic X receptor beta
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.49, ALogP 7.78, HBA 3, HBD 1, PSA 59.67, QED 0.37
Compound (SMILES): COc1ccc(Br)cc1CCc1c(F)cccc1C1=NCCN1
InChIKey: WCPPZGPJRHLSKP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from mutant MC4R Y268A expressed in HEK293 cells
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 377.26, ALogP 3.73, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2=O
InChIKey: OGURMTXRUQGVMS-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 254.24, ALogP 2.18, HBA 4, HBD 2, PSA 74.6, QED 0.64
Compound (SMILES): CCCCOC(=O)Oc1cccc2c1C(=O)c1c(OC(=O)OCCCC)cccc1C2=O
InChIKey: LCYZGVSSIPHCHX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human leukocyte elastase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.45, ALogP 5.09, HBA 8, HBD 0, PSA 105.2, QED 0.27
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(-c6ccccc6)cnc54)c3=O)C[C@@H]21
InChIKey: SOGCXTGAWYRHQU-GHTZIAJQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 1853 nM (pChEMBL 5.730000019073486)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)C[C@@H]21
InChIKey: QQGYNGUUZMLKBV-GHTZIAJQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 525.63, ALogP 4.03, HBA 8, HBD 1, PSA 93.11, QED 0.37
Compound (SMILES): COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(sc5nc(C)c(C)nc54)c3=O)C[C@@H]21
InChIKey: ZPVVIULVBCTDCI-MAUKXSAKSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity using [3H]prazosin as radioligand against alpha-1B adrenergic receptor expressed in LTK cell
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 477.59, ALogP 2.98, HBA 8, HBD 1, PSA 93.11, QED 0.49
Compound (SMILES): CCCOc1c(-c2cccc3cc(/C(C)=C/C(=O)O)oc23)cc(C(C)C)cc1C(C)C
InChIKey: DPZKZYSYZRNUER-LDADJPATSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity against retinoic acid receptor alpha by [3H]ATRA displacement.
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 420.55, ALogP 7.62, HBA 3, HBD 1, PSA 59.67, QED 0.38
Compound (SMILES): CCCCNc1nc(SCC)nc2c1cnn2CC(Cl)c1ccccc1
InChIKey: RIIKNMAPWOLEED-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 389.96, ALogP 5.13, HBA 6, HBD 1, PSA 55.63, QED 0.24
Compound (SMILES): CCSc1nc(N2CCCCC2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: HFYFQAZHUVETMA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.97, ALogP 4.91, HBA 6, HBD 0, PSA 46.84, QED 0.33
Compound (SMILES): CSc1nc(NCc2ccccc2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: VRYGLOHNGHJHFM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src in cell free assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 409.95, ALogP 5.14, HBA 6, HBD 1, PSA 55.63, QED 0.26
Compound (SMILES): CCCCCc1ccc2c(c1O)C(=O)c1c(OC)cccc1C2=O
InChIKey: PYGRQUCSIPOBFI-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Inhibition of Cathepsin G (CatG)
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 324.38, ALogP 3.91, HBA 4, HBD 1, PSA 63.6, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl
InChIKey: TXAYKQMEBQBGLR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of recombinant human Src kinase
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 501.41, ALogP 5.89, HBA 7, HBD 1, PSA 79.64, QED 0.43