lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(NC(=O)CCC(=O)O)c1
InChIKey: NATBLDPQEITINA-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 505.54, ALogP 4.35, HBA 4, HBD 2, PSA 89.95, QED 0.5
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIKey: NKNYSGLYIJGMTP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 420.55, ALogP 5.4, HBA 4, HBD 1, PSA 54.7, QED 0.5
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccccc2)s1
InChIKey: XSLFZSIDTMHATR-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 274.3, ALogP 2.64, HBA 4, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(C(F)(F)F)s1
InChIKey: LCARJFQPJXGRFO-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 266.2, ALogP 1.99, HBA 4, HBD 1, PSA 71.44, QED 0.51
Compound (SMILES): CCCCn1cc(C2CCN(CCOc3cc(Cl)ccc3C(=O)O)CC2)c2ccccc21
InChIKey: MYEULENOXJUNRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 455, ALogP 6.05, HBA 4, HBD 1, PSA 54.7, QED 0.43
Compound (SMILES): CCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIKey: KCECOARVNICXJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 420.55, ALogP 5.53, HBA 4, HBD 1, PSA 54.7, QED 0.52
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(F)c3)cc2c1
InChIKey: XMACBUOIMKGMRP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 323.12, ALogP 4.41, HBA 3, HBD 2, PSA 53.6, QED 0.7
Compound (SMILES): CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](CN1CCCC1)c1cccc(N(CC(=O)O)CC(=O)O)c1
InChIKey: VHMUYMXYLKCHNV-JOCHJYFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of bound [3H]diprenorphine from membranes expressing cloned human kappa opioid receptor
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 521.54, ALogP 3.52, HBA 5, HBD 2, PSA 101.39, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)CNC(C(F)F)C2
InChIKey: UCPKZVRFLFELDS-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Binding affinity against human alpha 2A adrenergic receptor in CHO cells using [3H]RX-821002 as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 228.2, ALogP 1.87, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): CC(C)CC(=O)c1ccc(OCCCCOc2cccnc2)c(Br)c1O
InChIKey: MIASBVBBECLAKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 422.32, ALogP 5.02, HBA 5, HBD 1, PSA 68.65, QED 0.43
Compound (SMILES): O=C(O)C(=O)CC(=O)c1ccc(-c2ccc(Cl)c(F)c2)s1
InChIKey: COJHFTCPXJOAGP-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 326.73, ALogP 3.43, HBA 4, HBD 1, PSA 71.44, QED 0.52
Compound (SMILES): O=C(O)c1ccc(Cl)cc1OCCN1CCC(c2cn(Cc3ccoc3)c3ccccc23)CC1
InChIKey: YDHYPFSEZXKWKQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 478.98, ALogP 5.89, HBA 5, HBD 1, PSA 67.84, QED 0.34
Compound (SMILES): O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccoc3)c3ccccc23)CC1
InChIKey: JELCIXDEXYMMFF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 444.53, ALogP 5.24, HBA 5, HBD 1, PSA 67.84, QED 0.4
Compound (SMILES): COc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4ccccc34)CC2)cc1C(=O)O
InChIKey: QFQZKRMOYRLZJU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory concentration against histamine-H1 receptor
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 444.53, ALogP 5.37, HBA 5, HBD 1, PSA 67.84, QED 0.42
Compound (SMILES): Cc1c(OCCCCOc2ccccc2F)ccc(C(=O)CC(C)C)c1O
InChIKey: HTQHNFJCGRDIKX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1987 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.45, ALogP 5.31, HBA 4, HBD 1, PSA 55.76, QED 0.45
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(Cl)cc3C)c(C)nn12
InChIKey: LMDUCZCBFJTADT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 371.92, ALogP 5, HBA 5, HBD 0, PSA 46.32, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(F)cc3C)c(C)nn12
InChIKey: XLAXLTMXKQBCIJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 355.46, ALogP 4.48, HBA 5, HBD 0, PSA 46.32, QED 0.65
Compound (SMILES): Cc1c(OCc2cccc(Sc3ccncc3)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: SZCNAPWYKOMUEO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.54, ALogP 6.05, HBA 5, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4cccc(Br)c4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: MDRVMCFSALAITN-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): CCCN(Cc1ccccc1)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: CSFADQNCWCDWSP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 473.93, ALogP 6.5, HBA 5, HBD 0, PSA 46.32, QED 0.32
Compound (SMILES): Cc1c(OCc2ccc(Sc3ccncc3)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: DKKGNLLQEOAOHC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 407.54, ALogP 6.05, HBA 5, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): OB(O)c1cc(/N=N/c2ccc(Br)cc2)ccc1O
InChIKey: IBNHSVBPKYGEMS-FOCLMDBBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.94
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc([N+](=O)[O-])cc3C)c(C)nn12
InChIKey: GYFFFGHMKGSACD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 382.47, ALogP 4.25, HBA 7, HBD 0, PSA 89.46, QED 0.45
Compound (SMILES): Cc1c(OCCCCSc2ccncc2)ccc(C(=O)CC(C)C)c1O
InChIKey: BBMHENISQZYUSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 373.52, ALogP 5.28, HBA 5, HBD 1, PSA 59.42, QED 0.35
Compound (SMILES): CC(C)CC(=O)c1ccc(OCCCCSc2ccncc2)c(Br)c1O
InChIKey: PRKGVNLFLZWPMQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.39, ALogP 5.73, HBA 5, HBD 1, PSA 59.42, QED 0.29
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3[N+](=O)[O-])c(C)nn12
InChIKey: UWELGZCFOYQOQP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.47, ALogP 4.25, HBA 7, HBD 0, PSA 89.46, QED 0.45
Compound (SMILES): CCCCN(CCCC)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: QAITXIGAEYTJHJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 453.94, ALogP 6.49, HBA 5, HBD 0, PSA 46.32, QED 0.39
Compound (SMILES): O=C(CC(=O)c1nnn[nH]1)c1ccc(-c2ccccc2)cc1
InChIKey: GVOBGOBGBQJHDM-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.3, ALogP 2.32, HBA 5, HBD 1, PSA 88.6, QED 0.58
Compound (SMILES): CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(C)=O)c1O
InChIKey: FEEONEKLFGDWHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.47, ALogP 3.97, HBA 7, HBD 2, PSA 110.22, QED 0.36
Compound (SMILES): Cc1c(OCc2ccc(Sc3ccncc3)cc2)ccc(C(=O)CC(C)(C)C)c1O
InChIKey: GEMAESHGCQCSBL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 421.56, ALogP 6.44, HBA 5, HBD 1, PSA 59.42, QED 0.44
Compound (SMILES): O=C1[C@@H]2C[C@H](Oc3ccc(-c4ccc(Br)cc4)cc3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: QUFQVFKQRMTIMD-VXKWHMMOSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 532.22, ALogP 6.41, HBA 3, HBD 0, PSA 49.85, QED 0.37
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N)cc3C)c(C)nn12
InChIKey: MBANSLYUPGYBGU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 352.49, ALogP 3.93, HBA 6, HBD 1, PSA 72.34, QED 0.73
Compound (SMILES): O=C(CC(=O)c1nnn[nH]1)c1ccc(Oc2ccccc2)cc1
InChIKey: KXXUXKOURCEXRK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 63200 nM (pChEMBL 4.199999809265137)
Descriptors: MW 308.3, ALogP 2.45, HBA 6, HBD 1, PSA 97.83, QED 0.55
Compound (SMILES): C=C(CC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)O
InChIKey: VNSVULLRPQTZDK-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.3, ALogP 3.69, HBA 3, HBD 1, PSA 63.6, QED 0.65
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(NC)cc3C)c(C)nn12
InChIKey: FPSACPHQDKIKRT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 366.51, ALogP 4.38, HBA 6, HBD 1, PSA 58.35, QED 0.67
Compound (SMILES): CCC(CC)Nc1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: QPUHOBHTIWPMCU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.48, ALogP 4.85, HBA 4, HBD 1, PSA 54.88, QED 0.76
Compound (SMILES): O=C1[C@@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-PKTZIBPZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): Cc1c(OCc2cccc(CSc3ccncc3)c2)ccc(C(=O)CC(C)C)c1O
InChIKey: DKDJBHXKPNNQGW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 421.56, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: DPJDXUOTSXKHAM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.88, ALogP 4.18, HBA 7, HBD 0, PSA 64.78, QED 0.51
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(Cl)cc3Cl)c(C)nn12
InChIKey: QBCMIBULNPRCOW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 392.33, ALogP 5.34, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N(C)C)cc3C)c(C)nn12
InChIKey: AVIYBZJGACSQAF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1CC
InChIKey: NTHJKHXVMPOLAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 379.55, ALogP 5.13, HBA 4, HBD 0, PSA 46.09, QED 0.6
Compound (SMILES): O=C(c1ccc(Oc2ccccc2)cc1)c1ncc2cccnc2c1O
InChIKey: SMADSFUCMXXOKB-UHFFFAOYSA-N
Target: Flap endonuclease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39748
Assay: Concentration required for 50% inhibition of Flap endonuclease-1
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 342.35, ALogP 4.36, HBA 5, HBD 1, PSA 72.31, QED 0.56
Compound (SMILES): Cc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: SBNFEGOZCWQPAQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Effective concentration for binding to human metabotropic glutamate receptor 2 as determined by GTPgammaS assay
Measurement: EC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 424.5, ALogP 4.35, HBA 7, HBD 2, PSA 110.22, QED 0.35
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N(CC)CC)cc3C)c(C)nn12
InChIKey: ASNVMKWQMCCGRQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 408.59, ALogP 5.19, HBA 6, HBD 0, PSA 49.56, QED 0.49
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: GUXJFQFXBYLMMD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 425.89, ALogP 5.71, HBA 5, HBD 0, PSA 46.32, QED 0.51
Compound (SMILES): O=C1[C@@H]2C[C@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-GOTSBHOMSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): Cc1c(OCc2ccc(CSc3ccncc3)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: LOCKQNUKWBIMMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 421.56, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.33
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ncc(Cl)cc3Cl)c(C)nn12
InChIKey: UDIMIZXVNGNZCJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 404.35, ALogP 5.34, HBA 5, HBD 0, PSA 46.32, QED 0.56
Compound (SMILES): CCCN(CCOC)c1cc(C)nc2c(-c3ncc(Cl)cc3Cl)c(C)nn12
InChIKey: YRXZSJYELHYWAS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.33, ALogP 4.58, HBA 6, HBD 0, PSA 55.55, QED 0.57
Compound (SMILES): Cc1c(OCCCCOc2ccc(-n3cncn3)cc2)ccc(C(=O)CC(C)C)c1O
InChIKey: WTVQPHLJXYRMRY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 4237 nM (pChEMBL 5.369999885559082)
Descriptors: MW 423.51, ALogP 4.75, HBA 7, HBD 1, PSA 86.47, QED 0.35
Compound (SMILES): Cc1c(OCCCCOc2ccccc2)ccc(C(=O)CC(C)C)c1O
InChIKey: XTUHVYJHTALVBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 356.46, ALogP 5.17, HBA 4, HBD 1, PSA 55.76, QED 0.47
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N4CCCCC4)cc3C)c(C)nn12
InChIKey: WHRQWXPGWOSULQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 420.61, ALogP 5.33, HBA 6, HBD 0, PSA 49.56, QED 0.52
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(N=O)cc3C)c(C)nn12
InChIKey: VYMNBUQVQUXHSM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 366.47, ALogP 4.74, HBA 7, HBD 0, PSA 75.75, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: UKJSUDFXDGICHW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 437.9, ALogP 5.71, HBA 5, HBD 0, PSA 46.32, QED 0.5
Compound (SMILES): Cc1c(OCc2ccccc2Sc2ccncc2)ccc(C(=O)CC(C)C)c1O
InChIKey: WHIFAHNILXSDGV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity towards human metabotropic glutamate receptor 2 determined by [35S]GTP gamma S binding assay
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 407.54, ALogP 6.05, HBA 5, HBD 1, PSA 59.42, QED 0.46
Compound (SMILES): O=C1[C@H]2C[C@@H](OCc3cccc(-c4ccc(Br)cc4)c3)CN2C(=O)N1c1cc(Cl)cc(Cl)c1
InChIKey: KRXBQXJYEYDJNX-DHIUTWEWSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Inhibitory concentration against leukocyte function-associated antigen-1 in HSB-2 human lymphoblast and H1HeLa cell adhesion assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 546.25, ALogP 6.55, HBA 3, HBD 0, PSA 49.85, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cc1
InChIKey: PKKHXWMQTBWZNA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 319.36, ALogP 4.74, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: BJKNXDSKYOQVTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of CA-12 (unknown origin) after 15 mins by CO2 hydration assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 278.29, ALogP 2.4, HBA 4, HBD 1, PSA 89.31, QED 0.69
Compound (SMILES): CCCCN(CCC)c1cc(C)nc2c(-c3ncc(C(F)(F)F)cc3Cl)c(C)nn12
InChIKey: DSSYQJMKOFDETQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 439.91, ALogP 6.1, HBA 5, HBD 0, PSA 46.32, QED 0.45
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c(-c3ncc(Cl)cc3Cl)c(C)nn12
InChIKey: IEQSIYPJTXXASR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 424.33, ALogP 3.81, HBA 7, HBD 0, PSA 64.78, QED 0.55
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ccc(Cl)cn3)c(C)nn12
InChIKey: LMTYAAJFHVZZRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 357.89, ALogP 4.69, HBA 5, HBD 0, PSA 46.32, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
InChIKey: SUBZNMVLANXAJT-PMERELPUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 565.78, ALogP 5.58, HBA 4, HBD 2, PSA 89.95, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1
InChIKey: OBGQDUHQIDGZKM-VBIORDRPSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 682.84, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cc(OC)c3ccccc3n2)cc1
InChIKey: OBGQDUHQIDGZKM-ZWKXJJLDSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 682.84, ALogP 9, HBA 6, HBD 3, PSA 127.21, QED 0.05
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: SDEQRSUOUZJCLW-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 8.29, HBA 4, HBD 3, PSA 108.75, QED 0.06
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(OC)cc(OC)cc2OC)c1C
InChIKey: SNLBSUWBYOOLDF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.52, ALogP 3.98, HBA 7, HBD 0, PSA 73.78, QED 0.55
Compound (SMILES): O=[N+]([O-])c1cccc(/N=N/c2cccc(B(O)O)c2)c1O
InChIKey: VHZZVCJTXCUJEH-CCEZHUSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 287.04
Compound (SMILES): OB(O)c1cccc(/N=N/c2cc(Cl)c(O)c(Cl)c2)c1
InChIKey: MNSGFOUVUAWYQC-WUKNDPDISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.93
Compound (SMILES): COCCN(CCOC)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: HUYHONVFYVPCQM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.51, ALogP 3.35, HBA 6, HBD 0, PSA 64.55, QED 0.62
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2ccccc2C)c1C
InChIKey: PCIKULJPPHPCLY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.47, ALogP 4.26, HBA 4, HBD 0, PSA 46.09, QED 0.71
Compound (SMILES): Cc1cc(C)c(C(=O)c2nc(C)nc(N3CCCC3)c2C)c(C)c1
InChIKey: SIAXQQSVXRDBGM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.85, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): OB(O)c1cccc(/N=N/c2ccc(/N=N/c3c(O)cc(O)c4ccccc34)cc2O)c1
InChIKey: SVJNWFARCLQYIC-OWUYFMIJSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 428.21
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: UWJGSOBAFMJAGX-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 566.77, ALogP 4.86, HBA 5, HBD 3, PSA 115.97, QED 0.18
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCc2ccccn2)cc1
InChIKey: SDEQRSUOUZJCLW-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 600.78, ALogP 8.29, HBA 4, HBD 3, PSA 108.75, QED 0.06
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(O)cc3C)c(C)nn12
InChIKey: BBACNUQQFCBLCB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 353.47, ALogP 4.05, HBA 6, HBD 1, PSA 66.55, QED 0.72
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncccc3C)c(C)nn12
InChIKey: SFADZEOCSGZUHS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 337.47, ALogP 4.34, HBA 5, HBD 0, PSA 46.32, QED 0.67
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(OC)cc3C)c(C)nn12
InChIKey: FEIWMMZJVZFCOX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 367.5, ALogP 4.35, HBA 6, HBD 0, PSA 55.55, QED 0.62
Compound (SMILES): CCCN(CC1CC1)c1cc(C(OC)c2c(CC)cc(CC)cc2CC)nc(C)n1
InChIKey: RGPOFTZANLPEPV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 409.62, ALogP 5.83, HBA 4, HBD 0, PSA 38.25, QED 0.47
Compound (SMILES): CCCN(CC1CC1)c1cc(C(C)(C)c2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: FMXNXPQKYWOQNW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 413.56, ALogP 4.76, HBA 6, HBD 0, PSA 56.71, QED 0.56
Compound (SMILES): Cc1noc(C)c1/N=N/c1cccc(B(O)O)c1
InChIKey: NEJYHBWEPPDMNU-BUHFOSPRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 245.05
Compound (SMILES): Nc1cc(B(O)O)ccc1/N=N/c1cccc(B(O)O)c1
InChIKey: OXQYOLWXPCHFLM-WUKNDPDISA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 284.88
Compound (SMILES): COC[C@@H]1CCCN1c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: MDLONEDOVFRVIM-SFHVURJKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.49, ALogP 3.86, HBA 5, HBD 0, PSA 55.32, QED 0.75
Compound (SMILES): CC(C)CN([C@H](CO)CCCCNC(=O)N(Cc1ccccc1)Cc1cccnc1)S(=O)(=O)c1ccc(N)cc1
InChIKey: KUCPBPMVWXJNAI-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 567.76, ALogP 4.25, HBA 6, HBD 3, PSA 128.86, QED 0.19
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: CGGIHGFGMZBHBI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.52, ALogP 4.88, HBA 4, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(CC)cc(CC)cc2CC)c1C
InChIKey: DSSOEFZTJGNSJT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.6, ALogP 5.64, HBA 4, HBD 0, PSA 46.09, QED 0.48
Compound (SMILES): Cc1cc(C)c(C(=O)c2nc(C)nc(N3CCOCC3)c2C)c(C)c1
InChIKey: GEIQEQAUWZRNEH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.09, HBA 5, HBD 0, PSA 55.32, QED 0.8
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3N)c(C)nn12
InChIKey: HQCGEPIYJUYCFK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.49, ALogP 3.93, HBA 6, HBD 1, PSA 72.34, QED 0.73
Compound (SMILES): CCCN(CC1CC1)c1cc(C(C)(O)c2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: LTMCJNFBXNAUJF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 415.53, ALogP 3.69, HBA 7, HBD 1, PSA 76.94, QED 0.63
Compound (SMILES): C=C(c1cc(N(CCC)CC2CC2)nc(C)n1)c1c(OC)cc(OC)cc1OC
InChIKey: GVKJSDOTRLMNCF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 397.52, ALogP 4.5, HBA 6, HBD 0, PSA 56.71, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cccnc2)cc1
InChIKey: KMTDWYLEJRZIJN-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 992 nM (pChEMBL 6)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3NC)c(C)nn12
InChIKey: ZFYZTWNGVRMCNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.51, ALogP 4.38, HBA 6, HBD 1, PSA 58.35, QED 0.67
Compound (SMILES): O=S(=O)(O)c1cc(S(=O)(=O)c2cccc(/N=N/c3cccc(B(O)O)c3)c2)cs1
InChIKey: BJUPQPAQVQPVTK-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 452.3
Compound (SMILES): O=S(=O)(O)c1cc(/N=N/c2cccc(B(O)O)c2)c(O)c2ccccc12
InChIKey: OLWCVVQLRLPXLK-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 372.17
Compound (SMILES): CCCN(CC1CC1)c1cc(C)nc(C(=O)c2c(OC)cc(OC)cc2OC)n1
InChIKey: WWMZHXJYVLNRFX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.49, ALogP 3.67, HBA 7, HBD 0, PSA 73.78, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2c(C)c(C)c(C)c(C)c2C)c1C
InChIKey: KKEMUZALRXXJDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.58, ALogP 5.49, HBA 4, HBD 0, PSA 46.09, QED 0.58
Compound (SMILES): C=CCc1c(C(=O)c2c(C)cc(C)cc2C)nc(C)nc1N(CCC)CC1CC1
InChIKey: XFQMHSYCAIGSGN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 391.56, ALogP 5.3, HBA 4, HBD 0, PSA 46.09, QED 0.43
Compound (SMILES): CCCN(CC1CC1)c1cc(Cc2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: YBSLSRNODKPYCP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 385.51, ALogP 4.03, HBA 6, HBD 0, PSA 56.71, QED 0.62
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cccnc2)cc1
InChIKey: KMTDWYLEJRZIJN-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCN(CCC)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: NSWGIDQQKNEJRV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 0, PSA 46.09, QED 0.67
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3N(C)C)c(C)nn12
InChIKey: UJFYYZIMKOAJQF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.54, ALogP 4.41, HBA 6, HBD 0, PSA 49.56, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3OC)c(C)nn12
InChIKey: HVSOFIKQEYQUAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 367.5, ALogP 4.35, HBA 6, HBD 0, PSA 55.55, QED 0.62
Compound (SMILES): OB(O)c1cccc(/N=N/c2c(O)ccc3ccccc23)c1
InChIKey: ATAKVTSBJMUNSJ-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 292.1
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)C(C)C)C(=O)O)cc1
InChIKey: URMXWTWEOOMAMJ-SANMLTNESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 531.72, ALogP 4.89, HBA 4, HBD 2, PSA 107.02, QED 0.34
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2ccncc2)cc1
InChIKey: JKKRVAXVBXZCTF-HWNQJZBBSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)c2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: PJDBFZDLYQGEAP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.49, ALogP 3.67, HBA 7, HBD 0, PSA 73.78, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)c2c(C)cc(C)cc2C)nc(C)n1
InChIKey: ZJHMAIIBUCZFIP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.49, ALogP 4.57, HBA 4, HBD 0, PSA 46.09, QED 0.69
Compound (SMILES): C=CCN(CC=C)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: VDMHPPKJGFMUPB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 349.48, ALogP 4.43, HBA 4, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): OB(O)c1cccc(/N=N/c2ccc(O)c3ccccc23)c1
InChIKey: GEDRDVNIRJIEFC-VHEBQXMUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.1
Compound (SMILES): CCCN(CC1CC1)c1cc(C(C)c2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: VWAWFBCZYSECQQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 399.54, ALogP 4.59, HBA 6, HBD 0, PSA 56.71, QED 0.58
Compound (SMILES): CCN(c1ccccc1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: JSAQITMAOIKWHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 373.5, ALogP 5.41, HBA 4, HBD 0, PSA 46.09, QED 0.56
Compound (SMILES): CCCN(CC1CC1)c1cc(C(O)c2c(OC)cc(OC)cc2OC)nc(C)n1
InChIKey: RNEULLCPTNYVHQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 401.51, ALogP 3.52, HBA 7, HBD 1, PSA 76.94, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(Cc2ccccc2)Cc2ccncc2)C(=O)O)cc1
InChIKey: WNFJASDZOJMGEK-LJAQVGFWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for HIV aspartyl protease
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 580.75, ALogP 5.07, HBA 5, HBD 2, PSA 119.91, QED 0.24
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2ccncc2)cc1
InChIKey: JKKRVAXVBXZCTF-KKUMVYOXSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 602.75, ALogP 7.83, HBA 5, HBD 3, PSA 117.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)n2)cc1
InChIKey: ZXQMFOGQYCOXHJ-SCKSCLOGSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Inhibitory concentration against Lysophosphatidic acid 1 (LPA1) receptor
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)(O)O)Cc1ccc(OCc2cccc(OC)n2)cc1
InChIKey: ZXQMFOGQYCOXHJ-GGNXQEJZSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Binding affinity towards Lysophosphatidic acid 3 (LPA3) receptor
Measurement: Ki = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 632.78, ALogP 7.84, HBA 6, HBD 3, PSA 127.21, QED 0.06
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3Cl)c(C)nn12
InChIKey: DAGQAQDPJWZGOR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 371.92, ALogP 5, HBA 5, HBD 0, PSA 46.32, QED 0.61
Compound (SMILES): CCCN(CCC)c1cc(C)nc2c(-c3ncc(C)cc3N=O)c(C)nn12
InChIKey: USCWBMRENBPIIS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 4.74, HBA 7, HBD 0, PSA 75.75, QED 0.56
Compound (SMILES): OB(O)c1cccc(/N=N/c2ccccc2O)c1
InChIKey: LNCMNFWTKOJUEL-CCEZHUSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 242.04
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)c2c(C)c(C)c(C)c(C)c2C)nc(C)n1
InChIKey: WXCGIZRBUOKNPC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 379.55, ALogP 5.18, HBA 4, HBD 0, PSA 46.09, QED 0.62
Compound (SMILES): CCCN(CC1CC1)c1nc(C)nc(C(=O)c2ccc(OC)cc2OC)c1C
InChIKey: QNLQLVSVCIEZIZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 383.49, ALogP 3.97, HBA 6, HBD 0, PSA 64.55, QED 0.61
Compound (SMILES): OB(O)c1cccc(/N=N/c2ccc(O)cc2)c1
InChIKey: SCBQEMSFONUNEP-CCEZHUSRSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Apparent inhibition constant against Escherichia coli AmpC beta-lactamase
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 242.04
Compound (SMILES): CCCN(c1ccccc1)c1nc(C)nc(C(=O)c2c(C)cc(C)cc2C)c1C
InChIKey: BBHFIWCFIUBFEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for recombinant human CRF1 receptor
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.53, ALogP 5.8, HBA 4, HBD 0, PSA 46.09, QED 0.5