lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: OSNBQAGGOQNXAP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 354.46, ALogP 5.73, HBA 4, HBD 1, PSA 50.7, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Nc3ccc4cccnc4c3)ncn2)cc1
InChIKey: BFZXCGOWJMWJHM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.35, ALogP 5.45, HBA 4, HBD 1, PSA 50.7, QED 0.52
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(Oc3ccc4cccnc4c3)ncn2)cc1
InChIKey: DZYBFXREOYZBSZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium influx
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 367.33, ALogP 5.5, HBA 4, HBD 0, PSA 47.9, QED 0.48
Compound (SMILES): COc1ccc(C[C@@H](c2cc(F)cc(C#N)c2)[C@H](C)NC(=O)C(C)(C)Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: YVUOHTCCPJDRFX-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 529.53, ALogP 5.81, HBA 5, HBD 1, PSA 84.24, QED 0.35
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCF)cc1)c1cc(F)cc(C#N)c1
InChIKey: QEPKCIORAPLQJK-BXKMTCNYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.52, ALogP 6.11, HBA 5, HBD 1, PSA 84.24, QED 0.31
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cc(F)cc(C#N)c1
InChIKey: ISOBQBOKEVAOGY-AVRWGWEMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.55, ALogP 6.15, HBA 5, HBD 1, PSA 84.24, QED 0.28
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: RQTWLERVPPXXLP-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 543.56, ALogP 6.01, HBA 5, HBD 1, PSA 84.24, QED 0.3
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: MEGNNDVFUGZONN-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 543.56, ALogP 6.01, HBA 5, HBD 1, PSA 84.24, QED 0.3
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccccn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: STVLTTVKNYWEFV-NBGIEHNGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 475.56, ALogP 4.99, HBA 5, HBD 1, PSA 84.24, QED 0.42
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: RQQDTULJOCPGJD-UQBPGWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 510.01, ALogP 5.64, HBA 5, HBD 1, PSA 84.24, QED 0.36
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: LINZJSULZVTJAQ-RXFWQSSRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 500.57, ALogP 4.86, HBA 6, HBD 1, PSA 108.03, QED 0.4
Compound (SMILES): Cc1ccnc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)c1
InChIKey: ZODOKJDCKKQAKN-HFZDXXHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 489.59, ALogP 5.3, HBA 5, HBD 1, PSA 84.24, QED 0.4
Compound (SMILES): Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCCF)cc2)c2cccc(C#N)c2)nc1
InChIKey: XIYPJXKEMLKFMD-HFZDXXHNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 489.59, ALogP 5.3, HBA 5, HBD 1, PSA 84.24, QED 0.4
Compound (SMILES): C[C@H](NC(=O)C(C)(C)Oc1cc(C(F)(F)F)ncn1)[C@@H](Cc1ccc(OCCF)cc1)c1cccc(C#N)c1
InChIKey: NSDRVSPBQRMSPK-FDDCHVKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 544.55, ALogP 5.4, HBA 6, HBD 1, PSA 97.13, QED 0.32
Compound (SMILES): NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARJCBSRIPGJMAD-LLVKDONJSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.38, ALogP 1.9, HBA 6, HBD 3, PSA 131.34, QED 0.49
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccccc2)no1)NO
InChIKey: JRGFKVWNNKXSGS-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 357.45, ALogP 4.47, HBA 5, HBD 2, PSA 88.25, QED 0.54
Compound (SMILES): Cc1ccc(OC(C)(C)C(=O)N[C@@H](C)[C@@H](Cc2ccc(OCC[18F])cc2)c2cccc(C#N)c2)nc1
InChIKey: XIYPJXKEMLKFMD-MSNFMOCCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1R expressed in CHO cells
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 489.59, ALogP 5.3, HBA 5, HBD 1, PSA 84.24, QED 0.4
Compound (SMILES): CCOC(=O)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1
InChIKey: XGKFVXQNSHFPNO-LJQANCHMSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 429.52, ALogP 4.64, HBA 7, HBD 2, PSA 114.55, QED 0.32
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)cc2)no1)NO
InChIKey: CRODAXJPUJISAJ-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 401.46, ALogP 4.16, HBA 6, HBD 3, PSA 125.55, QED 0.43
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1
InChIKey: LCTCXXVKGGCKSV-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 450.56, ALogP 3.37, HBA 7, HBD 3, PSA 134.42, QED 0.37
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1
InChIKey: CSYVKNCZXAFYBA-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.56, ALogP 3.84, HBA 7, HBD 3, PSA 134.42, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIKey: UIJRLXLOQCHECQ-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 429.52, ALogP 4.64, HBA 7, HBD 2, PSA 114.55, QED 0.32
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO
InChIKey: AEDMRAUQWDOOAX-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.46, ALogP 4.16, HBA 6, HBD 3, PSA 125.55, QED 0.43
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccccn2)no1)NO
InChIKey: KDXBRWVKVPDDHA-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 358.44, ALogP 3.86, HBA 6, HBD 2, PSA 101.14, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccnc2)no1)NO
InChIKey: SITLCQPORCSLQV-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.44, ALogP 3.86, HBA 6, HBD 2, PSA 101.14, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccncc2)no1)NO
InChIKey: KIPXUGNQOLZHFB-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 358.44, ALogP 3.86, HBA 6, HBD 2, PSA 101.14, QED 0.55
Compound (SMILES): Cc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)nn1
InChIKey: LXTLKPYLWDWBMH-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.46, ALogP 3.56, HBA 7, HBD 2, PSA 114.03, QED 0.54
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ncccn2)no1)NO
InChIKey: JHLDEQIXFFMNAI-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.43, ALogP 3.26, HBA 7, HBD 2, PSA 114.03, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cncnc2)no1)NO
InChIKey: GPRZVUFXKFTUAD-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 3.26, HBA 7, HBD 2, PSA 114.03, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cnccn2)no1)NO
InChIKey: FQISSGQJHGCPIL-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 359.43, ALogP 3.26, HBA 7, HBD 2, PSA 114.03, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc[nH]n2)no1)NO
InChIKey: WEIHNHZCYKEJPD-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 347.42, ALogP 3.19, HBA 6, HBD 3, PSA 116.93, QED 0.5
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cn[nH]c2)no1)NO
InChIKey: XMSQLNQKUPIPKI-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 347.42, ALogP 3.19, HBA 6, HBD 3, PSA 116.93, QED 0.5
Compound (SMILES): Cn1ccnc1-c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: BVOQOECWRDHIQH-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 361.45, ALogP 3.2, HBA 7, HBD 2, PSA 106.07, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccco2)no1)NO
InChIKey: GWIMDVALFWZPLE-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 347.42, ALogP 4.06, HBA 6, HBD 2, PSA 101.39, QED 0.55
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2c[nH]c(=O)[nH]c2=O)no1)NO
InChIKey: SWOIHXOGQYPPNC-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 391.43, ALogP 1.84, HBA 7, HBD 4, PSA 153.97, QED 0.4
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO
InChIKey: BCLDMTLBRZOHBQ-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): NC(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIKey: NDJHOPDFZZMAGZ-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 401.47, ALogP 2.96, HBA 7, HBD 3, PSA 144.23, QED 0.43
Compound (SMILES): CNC(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIKey: GXFOGQOZDTZTCB-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 415.49, ALogP 3.22, HBA 7, HBD 3, PSA 130.24, QED 0.42
Compound (SMILES): CN(C)C(=O)c1ccnc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIKey: VUBHKYSJVINZSX-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 429.52, ALogP 3.56, HBA 7, HBD 2, PSA 121.45, QED 0.46
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cncc(C(=O)O)c2)no1)NO
InChIKey: ZDXUFDVELRHABT-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccc(C(=O)O)nc2)no1)NO
InChIKey: AOCHFPDXQQYKDT-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 402.45, ALogP 3.56, HBA 7, HBD 3, PSA 138.44, QED 0.43
Compound (SMILES): Nc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cn1
InChIKey: BSZZTCBCDSTIJT-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 373.46, ALogP 3.44, HBA 7, HBD 3, PSA 127.16, QED 0.48
Compound (SMILES): CNc1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cn1
InChIKey: RHOCBISWGZZBRY-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 387.48, ALogP 3.9, HBA 7, HBD 3, PSA 113.17, QED 0.44
Compound (SMILES): CN(C)c1ccc(-c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cn1
InChIKey: XGZATWGYFADJDC-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 401.51, ALogP 3.93, HBA 7, HBD 2, PSA 104.38, QED 0.48
Compound (SMILES): CN1CCNC(c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)C1
InChIKey: OYGIXRRMKPMRPE-AAFJCEBUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 379.51, ALogP 2.38, HBA 7, HBD 3, PSA 103.52, QED 0.47
Compound (SMILES): CS(=O)(=O)Nc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ATHWVYVBSCNKFI-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.46, ALogP 2.17, HBA 7, HBD 3, PSA 134.42, QED 0.45
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2ccccn2)no1)NO
InChIKey: SQXNPCFBGUVNOP-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.47, ALogP 3.79, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2cccnc2)no1)NO
InChIKey: RVWAKNLWMSGWFK-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 372.47, ALogP 3.79, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(Cc2ccncc2)no1)NO
InChIKey: UCORESKGJKPJKI-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 372.47, ALogP 3.79, HBA 6, HBD 2, PSA 101.14, QED 0.51
Compound (SMILES): NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ARIPGELMXPEYAH-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 310.4, ALogP 2.26, HBA 6, HBD 3, PSA 114.27, QED 0.5
Compound (SMILES): CNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: BBVJGLVKAJWOKA-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 324.43, ALogP 2.52, HBA 6, HBD 3, PSA 100.28, QED 0.48
Compound (SMILES): CCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: QRHQSYVRXDFFRK-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.45, ALogP 2.91, HBA 6, HBD 3, PSA 100.28, QED 0.45
Compound (SMILES): CC(C)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: PKPJCYUZLWOTKC-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 352.48, ALogP 3.3, HBA 6, HBD 3, PSA 100.28, QED 0.44
Compound (SMILES): CC(C)(C)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: VPOZTXQSZFMKDK-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 366.51, ALogP 3.69, HBA 6, HBD 3, PSA 100.28, QED 0.46
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CC2)no1)NO
InChIKey: QJFOXZKOYGQQLX-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 350.46, ALogP 3.05, HBA 6, HBD 3, PSA 100.28, QED 0.44
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNC2CCC2)no1)NO
InChIKey: STXXGOLFIDISGZ-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.49, ALogP 3.44, HBA 6, HBD 3, PSA 100.28, QED 0.43
Compound (SMILES): CC(C)(CO)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: AMIZSFRPEJZLFK-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 382.51, ALogP 2.66, HBA 7, HBD 4, PSA 120.51, QED 0.34
Compound (SMILES): CN(C)Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: ILYORWQDLYKJJF-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 338.45, ALogP 2.86, HBA 6, HBD 2, PSA 91.49, QED 0.53
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCCC2)no1)NO
InChIKey: IWKIZWRHBZAXHF-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 364.49, ALogP 3.4, HBA 6, HBD 2, PSA 91.49, QED 0.52
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCOCC2)no1)NO
InChIKey: FAWXLCOZWXWVLK-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.49, ALogP 2.63, HBA 7, HBD 2, PSA 100.72, QED 0.5
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCC(O)CC2)no1)NO
InChIKey: CNCCOKWVHLGWLA-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 394.52, ALogP 2.76, HBA 7, HBD 3, PSA 111.72, QED 0.44
Compound (SMILES): CC(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: BDZNNVUFCZJWCJ-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 352.44, ALogP 2.44, HBA 6, HBD 3, PSA 117.35, QED 0.46
Compound (SMILES): CC(=O)N(C)Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: WWCNZZQQQBPRHF-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 366.46, ALogP 2.78, HBA 6, HBD 2, PSA 108.56, QED 0.51
Compound (SMILES): NC(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: HKJAZOFDJVASPW-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 353.42, ALogP 1.97, HBA 6, HBD 4, PSA 143.37, QED 0.39
Compound (SMILES): NS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: VBHILZPBPNEPMX-GFCCVEGCSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 389.48, ALogP 1.09, HBA 7, HBD 4, PSA 160.44, QED 0.34
Compound (SMILES): CS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: NEGPFWDWNNSJRQ-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 388.49, ALogP 1.85, HBA 7, HBD 3, PSA 134.42, QED 0.41
Compound (SMILES): CN(Cc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1)S(C)(=O)=O
InChIKey: IXNZRXDLVIEGLU-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 402.52, ALogP 2.19, HBA 7, HBD 2, PSA 125.63, QED 0.45
Compound (SMILES): CCS(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: VSLRLVXTWKQRJN-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 402.52, ALogP 2.24, HBA 7, HBD 3, PSA 134.42, QED 0.38
Compound (SMILES): CC(C)S(=O)(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: VBKCQLLINZTLKE-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.54, ALogP 2.63, HBA 7, HBD 3, PSA 134.42, QED 0.37
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2ccccc2)no1)NO
InChIKey: ONDRLZVWIPVNEC-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 450.56, ALogP 3.28, HBA 7, HBD 3, PSA 134.42, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2ccccn2)no1)NO
InChIKey: FIJOAMWVBWYYDP-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 451.55, ALogP 2.67, HBA 8, HBD 3, PSA 147.31, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cccnc2)no1)NO
InChIKey: QSFKIQZVLNUDND-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 451.55, ALogP 2.67, HBA 8, HBD 3, PSA 147.31, QED 0.35
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cn[nH]c2)no1)NO
InChIKey: NEAIQDNHCTZACT-CQSZACIVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 440.53, ALogP 2, HBA 8, HBD 4, PSA 163.1, QED 0.3
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(CN2CCCS2(=O)=O)no1)NO
InChIKey: JLBFVFOAWVBNFN-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.53, ALogP 2.33, HBA 7, HBD 2, PSA 125.63, QED 0.47
Compound (SMILES): CS(=O)(=O)NCCNCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: BHXASXZDZWDXAM-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.56, ALogP 1.44, HBA 8, HBD 4, PSA 146.45, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCC(NCc2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)CC1
InChIKey: QDRXDXOBHKCANX-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 471.62, ALogP 2.31, HBA 8, HBD 3, PSA 137.66, QED 0.33
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccccc2)no1)NO
InChIKey: JBPHFUSOSQRLMX-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 464.54, ALogP 2.92, HBA 8, HBD 3, PSA 151.49, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1
InChIKey: WIWZOZNZTCSMEA-QGZVFWFLSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.57, ALogP 3.23, HBA 8, HBD 3, PSA 151.49, QED 0.35
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1
InChIKey: NPTZLRNWPJSALA-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 494.57, ALogP 2.93, HBA 9, HBD 3, PSA 160.72, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2noc([C@H](CCCC3CCCCC3)CC(=O)NO)n2)cc1OC
InChIKey: DETKWZCQRDQNAY-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.6, ALogP 2.94, HBA 10, HBD 3, PSA 169.95, QED 0.28
Compound (SMILES): O=C(C[C@@H](CCCC1CCCCC1)c1nc(C(=O)NS(=O)(=O)c2ccc(F)cc2)no1)NO
InChIKey: NYCSKDJIESBLAN-OAHLLOKOSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 482.53, ALogP 3.06, HBA 8, HBD 3, PSA 151.49, QED 0.35
Compound (SMILES): CN(C)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: FRASWKFJOBLAQF-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase assessed as [3H]procollagen turnover by scintillation counting
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 352.44, ALogP 2.5, HBA 6, HBD 2, PSA 108.56, QED 0.55
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(I)c2)n2cnnc2)cc1
InChIKey: UJWLAQADGSJAAI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 496.29, ALogP 1.81, HBA 8, HBD 1, PSA 127.13, QED 0.52
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1OS(N)(=O)=O
InChIKey: WGOHCQJWHOBZSW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 400.42, ALogP 1.21, HBA 9, HBD 1, PSA 136.36, QED 0.62
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)c(C#N)c2)n2cnnc2)cc1
InChIKey: RFINSJAXRAPBSS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 395.4, ALogP 1.07, HBA 9, HBD 1, PSA 150.92, QED 0.65
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1OS(N)(=O)=O
InChIKey: CXTQIESZLJUKEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 434.87, ALogP 1.86, HBA 9, HBD 1, PSA 136.36, QED 0.59
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)cc2)n2cnnc2)cc1
InChIKey: DOSYHCFJYXKMJO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 291.31, ALogP 2.33, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(F)c2)n2cnnc2)cc1
InChIKey: QCOMWBBGCHFWFR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 309.3, ALogP 2.46, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: IKPGOSMJNIFXPG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 325.76, ALogP 2.98, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(Br)c2)n2cnnc2)cc1
InChIKey: FEHAALICPQTPSE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 370.21, ALogP 3.09, HBA 6, HBD 1, PSA 77.97, QED 0.76
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(I)c2)n2cnnc2)cc1
InChIKey: CICPANYWXNTTTE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 417.21, ALogP 2.93, HBA 6, HBD 1, PSA 77.97, QED 0.66
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)ccc1O
InChIKey: QQLOBODPILXHQF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 321.34, ALogP 2.33, HBA 7, HBD 1, PSA 87.2, QED 0.78
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(C#N)c2)n2cnnc2)cc1
InChIKey: ANIDZTMRMMWUHI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 316.32, ALogP 2.2, HBA 7, HBD 1, PSA 101.76, QED 0.79
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(O)c(C(F)(F)F)c2)n2cnnc2)cc1
InChIKey: FKYWDCFMCROKHI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.88 nM (pChEMBL 9.0600004196167)
Descriptors: MW 359.31, ALogP 3.34, HBA 6, HBD 1, PSA 77.97, QED 0.77
Compound (SMILES): COc1cc(CN(c2ccc(C#N)cc2)n2cnnc2)cc(Cl)c1O
InChIKey: YSNIFQTZHYJRFW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 355.79, ALogP 2.99, HBA 7, HBD 1, PSA 87.2, QED 0.76
Compound (SMILES): N#Cc1ccc(N(Cc2cc(Cl)c(O)c(Cl)c2)n2cnnc2)cc1
InChIKey: DLHBUZTWFBDDJT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 360.2, ALogP 3.63, HBA 6, HBD 1, PSA 77.97, QED 0.77
Compound (SMILES): N#Cc1ccc(N(Cc2c(F)c(F)c(O)c(F)c2F)n2cnnc2)cc1
InChIKey: RVBPLBQLIDGIHO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 363.27, ALogP 2.88, HBA 6, HBD 1, PSA 77.97, QED 0.57
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(F)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: RCQQEWJTRSDEPH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 388.38, ALogP 1.34, HBA 8, HBD 1, PSA 127.13, QED 0.67
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Cl)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: FVAUUDOGAUSBJQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 404.84, ALogP 1.86, HBA 8, HBD 1, PSA 127.13, QED 0.66
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)c(OS(N)(=O)=O)c2)n2cnnc2)cc1
InChIKey: LQIZACJKBVFCOR-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 449.29, ALogP 1.96, HBA 8, HBD 1, PSA 127.13, QED 0.61
Compound (SMILES): COc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1OS(N)(=O)=O
InChIKey: GTZUPBJZUMOMPV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 400.42, ALogP 1.21, HBA 9, HBD 1, PSA 136.36, QED 0.62
Compound (SMILES): N#Cc1ccc(N(Cc2cccc(O)c2)n2cnnc2)cc1
InChIKey: PETWZNCGXMAGKZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 291.31, ALogP 2.33, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(F)c(O)c2)n2cnnc2)cc1
InChIKey: DXFARUZXEUTFAT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 309.3, ALogP 2.46, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Cl)c(O)c2)n2cnnc2)cc1
InChIKey: MAUQLCBTOGXYQY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 325.76, ALogP 2.98, HBA 6, HBD 1, PSA 77.97, QED 0.8
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(Br)c(O)c2)n2cnnc2)cc1
InChIKey: WKQPRXJLBFKRFZ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 370.21, ALogP 3.09, HBA 6, HBD 1, PSA 77.97, QED 0.76
Compound (SMILES): COc1ccc(CN(c2ccc(C#N)cc2)n2cnnc2)cc1O
InChIKey: CTIOHLLWIGWMII-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 321.34, ALogP 2.33, HBA 7, HBD 1, PSA 87.2, QED 0.78
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(C(F)(F)F)c(O)c2)n2cnnc2)cc1
InChIKey: HUNSGSQEWSVHEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase in JEG3 cell membrane
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 359.31, ALogP 3.34, HBA 6, HBD 1, PSA 77.97, QED 0.77
Compound (SMILES): NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: GPMRXZGONZWHOX-LCYFTJDESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.19, ALogP 3.66, HBA 3, HBD 2, PSA 72.19, QED 0.38
Compound (SMILES): CNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: CXYHGYFGSIYHFF-UVTDQMKNSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.22, ALogP 3.92, HBA 3, HBD 2, PSA 58.2, QED 0.37
Compound (SMILES): CCCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: BWGOHMRTABFJSA-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: APRHUUXIKCFSHX-WJDWOHSUSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Activity at human GABAA alpha-1-beta-2-gamma-2L expressed in Xenopus oocytes assessed as potentiation of GABA currents
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 377.27, ALogP 4.7, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CCC(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: MZWNWTVGHFVCBO-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): O=C(NC1CC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: OIYPVGAAAPRMOJ-WJDWOHSUSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 375.26, ALogP 4.45, HBA 3, HBD 2, PSA 58.2, QED 0.34
Compound (SMILES): O=C(NC1CCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: AXYHLEZXFURTOP-ATVHPVEESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.28, ALogP 4.84, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): O=C(NC1CCCC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: RSQLQLXLMFIJEH-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.31, ALogP 5.23, HBA 3, HBD 2, PSA 58.2, QED 0.3
Compound (SMILES): CCC(CC)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: TYETXZTUVIKLFD-AQTBWJFISA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.33, ALogP 5.48, HBA 3, HBD 2, PSA 58.2, QED 0.26
Compound (SMILES): CC(C)(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: WOXFPACRGTYYBT-VBKFSLOCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 391.3, ALogP 5.09, HBA 3, HBD 2, PSA 58.2, QED 0.32
Compound (SMILES): CC(C)C(C)NC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: USROYZUBSQTDNW-PDGQHHTCSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 405.33, ALogP 5.33, HBA 3, HBD 2, PSA 58.2, QED 0.28
Compound (SMILES): CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O
InChIKey: JLPDBLFIVFSOCC-FZAFETKTSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q01705
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 576.73, ALogP 3.68, HBA 9, HBD 2, PSA 120.75, QED 0.37
Compound (SMILES): C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChIKey: XZTUSOXSLKTKJQ-CESUGQOBSA-N
Target: Sodium/potassium-transporting ATPase subunit alpha-1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P50997
Assay: Inhibition of Na+/K+ ATPase from dog kidney
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.52, ALogP 3.6, HBA 4, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@@H]1O
InChIKey: YBZZSZQZDODUAA-FNFYTULRSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q01705
Assay: Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 residues) expressed in human LS174T cells assessed as reduction in doxycycline-induced NICD expression after 12 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 518.69, ALogP 4.14, HBA 7, HBD 2, PSA 94.45, QED 0.43
Compound (SMILES): CCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl
InChIKey: ZBCKRZKCFVJDAC-PTNGSMBKSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Inhibition of rat GABA alpha-1-beta-2-gamma-2 receptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.24, ALogP 4.31, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): CCOC(=O)c1noc([C@H](CCCc2ccccc2)CC(=O)NO)n1
InChIKey: ZPTQFUMRMHOLBG-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 347.37, ALogP 2.25, HBA 7, HBD 2, PSA 114.55, QED 0.41
Compound (SMILES): CCOC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1
InChIKey: IRAYKKMZUQCZJL-CYBMUJFWSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of human procollagen C-proteinase expressed in CHO cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 353.42, ALogP 2.98, HBA 7, HBD 2, PSA 114.55, QED 0.4
Compound (SMILES): CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1
InChIKey: YUTIXVXZQIQWGY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of acid-induced calcium influx
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.41, ALogP 5.52, HBA 6, HBD 1, PSA 77, QED 0.46