lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1cc(CN(c2cccnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: MSYOADFXYOQZEH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2ccncc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: HSXXFRQLNFQLQG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 397.81, ALogP 5.19, HBA 3, HBD 1, PSA 48.99, QED 0.52
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cccnn2)c2ccc(F)c(F)c2[nH]1
InChIKey: XDJFUQCMFHVESU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ccncn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WBHJPYBUZDPYHI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RZSANBVXVBZRFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cccc(Cl)c2)c2ncccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: CRLOLCSPRDTAKH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(c2cncnc2)c2cccc(Cl)c2)c2ccc(F)c(F)c2[nH]1
InChIKey: PIIVPLCXXVONIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 398.8, ALogP 4.59, HBA 4, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): O=c1cc(CN(Cc2ccccc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: JMKFOXZIQJJWDO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 378.38, ALogP 3.8, HBA 4, HBD 1, PSA 61.88, QED 0.57
Compound (SMILES): O=c1cc(CN(Cc2ccccc2Cl)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: WICBSCNJNQTKEX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2cccc(Cl)c2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: BEBSFKMNQJPMJC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccc(Cl)cc2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: QAQBQANOVVCKFW-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 412.83, ALogP 4.46, HBA 4, HBD 1, PSA 61.88, QED 0.53
Compound (SMILES): O=c1cc(CN(Cc2ccccc2F)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: RNBQLEGGGJNBRQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 396.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: QLERJFUUECMDTN-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 384.48, ALogP 4.16, HBA 3, HBD 1, PSA 59.47, QED 0.69
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: ZRCQCBZVDATCLK-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.47, ALogP 4.3, HBA 3, HBD 1, PSA 59.47, QED 0.66
Compound (SMILES): N[C@@H]1CC[C@H](NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)N2CCC2)C[C@@H]1CS(=O)(=O)c1ccccc1
InChIKey: FVIPKDVNUOEKRA-ZWCUEREDSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 by monocyte transmigration assay in pesence of 0.1% BSA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 595.64, ALogP 2.76, HBA 6, HBD 4, PSA 150.7, QED 0.37
Compound (SMILES): CCCNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1
InChIKey: NLOBUAIGXIPFAV-SSZFMOIBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 363.42, ALogP 2.01, HBA 4, HBD 4, PSA 98.38, QED 0.63
Compound (SMILES): O=C(O)Cn1c2c(c3cc(Cl)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: ITDKTVUYOKIPFE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.89, ALogP 4.11, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(I)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: BQFUDTDZMLXFSE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 476.34, ALogP 4.06, HBA 3, HBD 1, PSA 45.47, QED 0.46
Compound (SMILES): COc1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: AQRNXCAVWZCQSU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 380.47, ALogP 3.47, HBA 4, HBD 1, PSA 54.7, QED 0.69
Compound (SMILES): CC(C)c1ccc2c(c1)c1c(n2CC(=O)O)C(=S)N(Cc2ccccc2)CC1
InChIKey: QOAAVRROPVUPQO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 392.52, ALogP 4.58, HBA 3, HBD 1, PSA 45.47, QED 0.65
Compound (SMILES): O=C(O)Cn1c2c(c3c(Cl)cc(Cl)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: WYLOYCNGIGUHGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 419.33, ALogP 4.77, HBA 3, HBD 1, PSA 45.47, QED 0.62
Compound (SMILES): O=C(O)Cn1c2c(c3c(F)cc(F)cc31)CCN(Cc1ccccc1)C2=S
InChIKey: QBQZUKSEKXJYCS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 386.42, ALogP 3.74, HBA 3, HBD 1, PSA 45.47, QED 0.69
Compound (SMILES): O=C(O)Cn1c2c(c3cc(C(=O)O)ccc31)CCN(Cc1ccccc1)C2=S
InChIKey: SPDAXODNFKUFLT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant N-His6-tagged AKR1B10 expressed in Escherichia coli BL21 cells using pyridine-3-aldehyde as substrate by spectrophotometry
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 394.45, ALogP 3.16, HBA 4, HBD 2, PSA 82.77, QED 0.65
Compound (SMILES): Cc1ccccc1CN(Cc1cc(=O)[nH]c2c(F)c(F)ccc12)c1cnccn1
InChIKey: VTEVEQHENPPCQK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 392.41, ALogP 4.11, HBA 4, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): O=c1cc(CN(Cc2ccccn2)c2cnccn2)c2ccc(F)c(F)c2[nH]1
InChIKey: IFSBGHCNMNCHCY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 379.37, ALogP 3.2, HBA 5, HBD 1, PSA 74.77, QED 0.58
Compound (SMILES): Cc1nccc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)n1
InChIKey: TWGUONSTRXYYMR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): Cc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: UGQHCRQPFHMSAE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 412.83, ALogP 4.9, HBA 4, HBD 1, PSA 61.88, QED 0.52
Compound (SMILES): CN(C)c1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: QSENFNYYTINYEE-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 441.87, ALogP 4.65, HBA 5, HBD 1, PSA 65.12, QED 0.49
Compound (SMILES): NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccn4)o3)CC2)c1.O=C(O)C(F)(F)F
InChIKey: WWCJBYFAJDBICZ-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.47, ALogP 3.55, HBA 4, HBD 1, PSA 72.36, QED 0.7
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIKey: MHYRKUJLYMYRNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 270.24, ALogP 1.88, HBA 5, HBD 2, PSA 83.83, QED 0.66
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: VOOYDDCVNCKBLQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin 2 AT1 receptor in Japanese White rabbits thoracic aorta assessed as inhibition of KCl-indcuced contraction after 60 mins
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 591.71, ALogP 6.7, HBA 6, HBD 2, PSA 102.68, QED 0.17
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cccnc2)c1F
InChIKey: FRMBYOWCMGOCQL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.37, ALogP 2.76, HBA 4, HBD 2, PSA 88.16, QED 0.83
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2ccc(N)nc2)c1F
InChIKey: CDDYERXWVMMNOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 370.38, ALogP 2.35, HBA 5, HBD 3, PSA 114.18, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc(N)c(Br)c2)c1F
InChIKey: OJZKGEWGLIEDBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 449.28, ALogP 3.11, HBA 5, HBD 3, PSA 114.18, QED 0.63
Compound (SMILES): Cc1cccc2c(CCNCc3cccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)c3)c[nH]c12
InChIKey: RZAFGCJAAYEIMV-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): Cc1cccc2c(CCNCc3ccc(CCNC[C@H](O)c4ccc(O)c5[nH]c(=O)sc45)cc3)c[nH]c12
InChIKey: HRIMLSKWGJERPD-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 516.67, ALogP 4.28, HBA 6, HBD 6, PSA 113.17, QED 0.15
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)c2s1
InChIKey: WWEHZPFFGZLBOV-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccc(CNCCc4ccccn4)cc3)c2s1
InChIKey: LKTUCRCSDXSENT-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 464.59, ALogP 2.89, HBA 7, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3ccccc3CNCCc3ccccc3F)c2s1
InChIKey: XXPNWYXHQVWMTB-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.59, ALogP 3.63, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): CC(CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1)c1ccccc1
InChIKey: ZLXIUIBLWYKVOG-LUTIACGYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.63, ALogP 4.05, HBA 6, HBD 5, PSA 97.38, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccc4)c3)c2s1
InChIKey: GVJALQHQZPOADA-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.63, ALogP 3.88, HBA 6, HBD 5, PSA 97.38, QED 0.2
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCCc4ccccn4)c3)c2s1
InChIKey: IUPSVOSSHSTCNC-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.62, ALogP 3.28, HBA 7, HBD 5, PSA 110.27, QED 0.2
Compound (SMILES): COc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKCKAMBPNXKGHL-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4Cl)c3)c2s1
InChIKey: PVJNMWAQIUNUKH-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 484.02, ALogP 4.1, HBA 6, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccc4F)c3)c2s1
InChIKey: QFGOTCHUFZRMMD-QFIPXVFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 467.57, ALogP 3.59, HBA 6, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCc4ccccn4)c3)c2s1
InChIKey: IGZSZKKVFOSODP-NRFANRHFSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 450.56, ALogP 2.85, HBA 7, HBD 5, PSA 110.27, QED 0.24
Compound (SMILES): COc1cccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)c1
InChIKey: PLKYHUCBRLEYME-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): COc1cc(N(Cc2cc(=O)[nH]c3c(F)c(F)ccc23)c2cccc(Cl)c2)ncn1
InChIKey: KDMLFRHBNDIVSK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 428.83, ALogP 4.6, HBA 5, HBD 1, PSA 71.11, QED 0.5
Compound (SMILES): Cn1ncc2c(N(Cc3cc(=O)[nH]c4c(F)c(F)ccc34)c3cccc(Cl)c3)ncnc21
InChIKey: FVSIJTPSJWTFGY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in HEK293 cells assessed as NO production by 2,3-diaminonapthalene-based fluorescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 452.85, ALogP 4.47, HBA 6, HBD 1, PSA 79.7, QED 0.43
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12
InChIKey: MJXARBMPJZTTEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 286.71, ALogP 4.03, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): O=c1ccoc2ccc(OCc3ccc(F)cc3)cc12
InChIKey: ZAEOWYZCSKLZMG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human monoamine oxidase A expressed in insect microsomes using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 270.26, ALogP 3.51, HBA 3, HBD 0, PSA 39.44, QED 0.73
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1F
InChIKey: CWDHWLRBSAIDBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 395.39, ALogP 2.64, HBA 5, HBD 3, PSA 116.84, QED 0.59
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F
InChIKey: RBRLMIRWHYZLCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 438.46, ALogP 2.71, HBA 6, HBD 3, PSA 120.08, QED 0.52
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc3[nH]ncc3c2)c1F
InChIKey: BPBSSSKRQRFVCZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length human B-Raf V600E mutant expressed in baculovirus infected insect cells assessed as [gamma-33P]incorporation into MEK after 60 mins by scintillation counting
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 411.85, ALogP 3.15, HBA 5, HBD 3, PSA 116.84, QED 0.58
Compound (SMILES): CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: QUFVOKRHVJFMNM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438, ALogP 5.33, HBA 5, HBD 2, PSA 53.08, QED 0.51
Compound (SMILES): Cc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: IAIOBCSUUBVREO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 452.03, ALogP 5.64, HBA 5, HBD 2, PSA 53.08, QED 0.47
Compound (SMILES): CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: GGHUWFIXZDQNHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 472.45, ALogP 5.98, HBA 5, HBD 2, PSA 53.08, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: JQRWYCWILFBHJT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1
InChIKey: MNKMQDDRFGLUQN-UKTHLTGXSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Competitive inhibition of Mycobacterium tuberculosis PTP-A using p-nitrophenyl phosphate as substrate measured for 10 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.46, ALogP 5.19, HBA 5, HBD 0, PSA 53.99, QED 0.36
Compound (SMILES): N=C(N)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1
InChIKey: JBHISGPWLXASFE-GXDHUFHOSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.31, ALogP 2.32, HBA 4, HBD 2, PSA 88.53, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C/C=C/I
InChIKey: FOGCUXYHCCUINS-UNSMHXHVSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]Imipramin from human NET after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 537.18, ALogP 4.35, HBA 3, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2ccncc2)cc1
InChIKey: IOCMMFJXHNVXLH-MHWRWJLKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 239.28, ALogP 2.15, HBA 3, HBD 1, PSA 54.35, QED 0.66
Compound (SMILES): CC(C)Cc1ccc([C@H](CF)C(=O)O)cc1
InChIKey: RHYPLXHTNFTLQW-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by EIA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 224.27, ALogP 3.02, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1ccc(CNCc2cccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)sc34)c2)cc1
InChIKey: BSOHYTBASIBPHA-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): CCOc1ccccc1CNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: VKISKXWEKUKQJG-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 493.63, ALogP 3.85, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CN(C)Cc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PNTAECGMYJNBSW-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 493.63, ALogP 3.8, HBA 7, HBD 4, PSA 97.82, QED 0.24
Compound (SMILES): COCCNCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: BGLYKONMLBFSGK-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): COCCNCc1ccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: YZGKJDAFHUVRRH-SFHVURJKSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 417.53, ALogP 1.9, HBA 7, HBD 5, PSA 106.61, QED 0.31
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCCC4)c3)c2s1
InChIKey: QWWLVVDOGURJDF-IBGZPJMESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 413.54, ALogP 2.76, HBA 6, HBD 4, PSA 88.59, QED 0.43
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1
InChIKey: ZKYKDCNIQRGNPZ-DEOSSOPVSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.16
Compound (SMILES): CC(Cc1cccc(CNCCc2c(Cl)cccc2Cl)c1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12
InChIKey: WONPWDMMWFWEFC-ODOSRFNGSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of radiolabeled Prazosin from alpha1D adrenoceptor
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 546.52, ALogP 5.19, HBA 6, HBD 5, PSA 97.38, QED 0.17
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1
InChIKey: UTPREWJYUHXHLZ-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.59, ALogP 3.47, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): COc1ccccc1CNCCc1cccc(CCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)c1
InChIKey: PLQWTOQXQJAHBY-QHCPKHFHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 493.63, ALogP 3.5, HBA 7, HBD 5, PSA 106.61, QED 0.19
Compound (SMILES): OCc1cc([C@@H](O)CNCCc2ccc(CNCCc3ccccc3)cc2)ccc1O
InChIKey: MAHVPNQMFKXCMV-SANMLTNESA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 420.55, ALogP 3.08, HBA 5, HBD 5, PSA 84.75, QED 0.29
Compound (SMILES): COc1cc(C(=O)Nc2cc(-c3ccccc3)ccc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: CYQMMYJBAWFSTD-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3ccc4c(c3)OCO4)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: DWRMVYZPAROPSM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.42, ALogP 4.27, HBA 8, HBD 1, PSA 118.39, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc(C(C)=O)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: PRMGBNOSLSTPFM-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.45, ALogP 4.74, HBA 7, HBD 1, PSA 117, QED 0.3
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cc(OC)c(OC)c(OC)c3)cc2[N+](=O)[O-])cc(OC)c1OC
InChIKey: OYOLDSYSIDZOFA-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 498.49, ALogP 4.57, HBA 9, HBD 1, PSA 127.62, QED 0.32
Compound (SMILES): COc1cc(C(=O)Nc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)cc(OC)c1OC
InChIKey: HNBFERXRGRGIHQ-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 expressed in MDCK cells assessed as calcein AM accumulation after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.41, ALogP 4.54, HBA 6, HBD 1, PSA 99.93, QED 0.46
Compound (SMILES): CCN(CC)C(=O)C1Sc2ccccc2-c2c1c1ccccc1n2CCF
InChIKey: NVQSVEQNCOWDBV-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 382.5, ALogP 5.29, HBA 3, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): CN(C)CCCc1ccc(OC(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: INCAIRNHZBEWOA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 522, ALogP 6.23, HBA 6, HBD 2, PSA 62.31, QED 0.36
Compound (SMILES): CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: IHOWKSDIGLFLPH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CC(C)c1ccc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: CQAISHCZLHNOHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 480.08, ALogP 6.45, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1F
InChIKey: NYYQMOVTQNHDLM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.99, ALogP 5.47, HBA 5, HBD 2, PSA 53.08, QED 0.48
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)cc1CCCN(C)C
InChIKey: ABXJJVJJEAFTLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.03, ALogP 5.34, HBA 6, HBD 2, PSA 62.31, QED 0.45
Compound (SMILES): O=c1ccc2c([C@@H](O)CNCCc3cccc(CNCCc4ccccn4)c3)ccc(O)c2[nH]1
InChIKey: VUIMNDBYTPAGQZ-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 458.56, ALogP 2.83, HBA 6, HBD 5, PSA 110.27, QED 0.22
Compound (SMILES): COc1ccccc1CNCc1ccc(CCNC[C@@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: NYWJZLOBZHVZMI-JOCHJYFZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of radiolabeled iodocyanopindolol from beta1 adrenoceptor
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.6, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): Cn1c2c(c3ccc(Cl)c(Cl)c31)C(C#N)C1(CCNCC1)NC2=O
InChIKey: OWAWOKKHZNRHGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL using ATP as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.25, ALogP 2.96, HBA 4, HBD 2, PSA 69.85, QED 0.76
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: KVSBFXTVPHRJRK-DDHOLCJHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells after 60 mins by gamma counting
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 317.35, ALogP 0.2, HBA 8, HBD 3, PSA 119.31, QED 0.55
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3F)n2n(C)c1=O
InChIKey: ITNOIVMPVLMCAJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 453.42, ALogP 3.38, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1cc2nnc(-c3c(F)cccc3Cl)n2n(C)c1=O
InChIKey: NKSUTIFGDVDLOA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 469.88, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.49
Compound (SMILES): Cc1cccc(F)c1-c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)c(=O)n(C)n12
InChIKey: UYBZMQSDHCLFST-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 449.46, ALogP 3.55, HBA 6, HBD 1, PSA 81.29, QED 0.52
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: FECVHEVOYIXWFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 449.46, ALogP 3.72, HBA 6, HBD 1, PSA 81.29, QED 0.5
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: JCOILWGRHHMFON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 465.92, ALogP 4.24, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: RMEGGUOYWTWDTL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 445.5, ALogP 3.89, HBA 6, HBD 1, PSA 81.29, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3F)n21
InChIKey: CQUGPTMVRUCNHK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.45, ALogP 3.86, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(F)cccc3Cl)n21
InChIKey: NIPDDLFKIMAGDA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 483.91, ALogP 4.38, HBA 6, HBD 1, PSA 81.29, QED 0.46
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(C(N)=O)ccc4c3)cc2)c1
InChIKey: HBGJDHHNCXNCLB-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 396.45, ALogP 4.87, HBA 3, HBD 2, PSA 81.42, QED 0.51
Compound (SMILES): NC(=O)c1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: AYZAMPRKDUFKDU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 434.42, ALogP 5.88, HBA 2, HBD 2, PSA 72.19, QED 0.42
Compound (SMILES): COC(=O)c1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: KITOSZHJNFIMCN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 411.46, ALogP 5.55, HBA 4, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)c3ccc4cc(OC)ccc4c3)cc2)c1
InChIKey: COWVCEIXNYKHSA-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 383.45, ALogP 5.78, HBA 3, HBD 1, PSA 47.56, QED 0.48
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)ccc2c1
InChIKey: CZQDRPRIGCLSIN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 398.42, ALogP 5.68, HBA 4, HBD 1, PSA 81.47, QED 0.35
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccc(-c4cccc(C(F)(F)F)c4)cc3)ccc2c1
InChIKey: GIIWJCLTQAZNFZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 421.42, ALogP 6.79, HBA 2, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)C[C@@H]2CC[C@H]1N2C
InChIKey: AMIHUYQKNJHXPT-DRABBMOASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): NC(=O)[C@H]1CC[C@@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-TXEJJXNPSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): NC(=O)[C@H]1CC[C@H](n2c(=O)[nH]c3ncc(-c4ccc(O)cc4)nc32)CC1
InChIKey: VMUOUYGEVPPHDL-HAQNSBGRSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR-mediated Akt phosphorylation in human PC3 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 353.38, ALogP 1.71, HBA 6, HBD 3, PSA 126.89, QED 0.66
Compound (SMILES): CN(C)CCCc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)ccc1C(F)(F)F
InChIKey: KFJDFQDPJGBOJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 506, ALogP 6.35, HBA 5, HBD 2, PSA 53.08, QED 0.38
Compound (SMILES): CN(C)CCCc1cncc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIKey: AAVMTXYKUJWQBU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 438.99, ALogP 4.73, HBA 6, HBD 2, PSA 65.97, QED 0.54
Compound (SMILES): Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(Cl)cc1NC(=S)C2
InChIKey: MYVQSDVXBZNNLF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 453.02, ALogP 5.03, HBA 6, HBD 2, PSA 65.97, QED 0.51
Compound (SMILES): CCn1c(=O)c(-c2cc(C(=O)NC3CC3)cc(F)c2C)cc2nnc(-c3c(C)cccc3F)n21
InChIKey: GSXROHBLSFIUMS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38alpha in human whole blood assessed as inhibition of LPS-induced MK2 phosphorylation incubated for 30 mins prior to LPS challenge measured after 45 mins by flow cytometry
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 463.49, ALogP 4.03, HBA 6, HBD 1, PSA 81.29, QED 0.48
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1
InChIKey: HBDLBTSITBUDIR-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]NAMH from human cloned 5HT3 receptor expressed in CHO cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 390.49, ALogP 3.55, HBA 6, HBD 0, PSA 60.25, QED 0.58
Compound (SMILES): O=c1cc(-c2ccc(OC3CCN(C4CCC4)CC3)cc2)cn[nH]1
InChIKey: CXHNABRYDXMXFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 325.41, ALogP 2.83, HBA 4, HBD 1, PSA 58.22, QED 0.94