lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nn(CC(F)(F)F)c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: IIIUOGQBWUGOHS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 470.36, ALogP 3.59, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3ccccn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: CJAWEOGUOUPXIB-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 458.57, ALogP 5.56, HBA 3, HBD 2, PSA 83.07, QED 0.25
Compound (SMILES): Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: NSQJUUYMGHASTO-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 428.46, ALogP 3.44, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: UDUUHDAOCBUOLC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 8200 nM (pChEMBL 5.085999965667725)
Descriptors: MW 440.53, ALogP 5.17, HBA 7, HBD 1, PSA 99.29, QED 0.29
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCC4)cc3)c21
InChIKey: KGZXOXJAAXTRSE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 442.58, ALogP 6.24, HBA 5, HBD 1, PSA 37.63, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: GIKJXFRITKLEPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.54, ALogP 5.57, HBA 5, HBD 2, PSA 71.42, QED 0.39
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C#N)cc1
InChIKey: KTSFPXCHLDGJCF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 515.7, ALogP 5.85, HBA 6, HBD 0, PSA 82.23, QED 0.25
Compound (SMILES): CCc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIKey: PIDHMFMYKNQLDP-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 392.41, ALogP 1.75, HBA 5, HBD 2, PSA 119.47, QED 0.59
Compound (SMILES): Cc1coc(NS(=O)(=O)c2cccc(Cl)c2C)n1
InChIKey: SFBRGIOUTUSFOQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 58700 nM (pChEMBL 4.230000019073486)
Descriptors: MW 286.74, ALogP 2.75, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3cc(C)ccn3c2n1
InChIKey: NWPVWQNYIOOBLD-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 482.57, ALogP 2.29, HBA 9, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): CN1CCN(CCCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)CC1
InChIKey: WXYPSKYUXBLDDI-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 493.66, ALogP 4.56, HBA 4, HBD 2, PSA 76.66, QED 0.28
Compound (SMILES): Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: GRHMRHNIZJJFEZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)cc3)nc2c1
InChIKey: CKRVUPLQDUDGGP-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.41, ALogP 4.91, HBA 4, HBD 2, PSA 92.43, QED 0.44
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)cc4)c(F)c3)nc2c1
InChIKey: DWFDPTQIUGBTQE-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 434.4, ALogP 5.05, HBA 4, HBD 2, PSA 92.43, QED 0.41
Compound (SMILES): NCc1ccccc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: RDFPXWXNOYMTTR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 461.9, ALogP 2.89, HBA 5, HBD 3, PSA 106.98, QED 0.34
Compound (SMILES): N#Cc1ccc(N)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN
InChIKey: JBCPIHCEMGFHQE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 345.79, ALogP 0.74, HBA 5, HBD 3, PSA 131.87, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(C(F)(F)F)c2C1)Cc1cc(F)ccc1F
InChIKey: JPHOAWUKOBXEQB-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.34, ALogP 2.55, HBA 3, HBD 2, PSA 75.01, QED 0.79
Compound (SMILES): Cc1nc2c(s1)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: BOOKRVRRHIOXGW-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 351.42, ALogP 2.57, HBA 4, HBD 1, PSA 59.22, QED 0.92
Compound (SMILES): N[C@@H](CC(=O)N1CCc2n[nH]c(-c3ccc(F)cc3)c2C1)Cc1cc(F)ccc1F
InChIKey: OZNXZBJJNMKGAB-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 414.43, ALogP 3.34, HBA 3, HBD 2, PSA 75.01, QED 0.67
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)/C=C/c4ccccc4)cc3Cl)o2)cs1
InChIKey: XSRZFGPWBAVYOB-IZZDOVSWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.93, ALogP 6, HBA 5, HBD 2, PSA 92.43, QED 0.33
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1ccc(-c2ccccc2)cc1
InChIKey: SNSYBIGNRHNJIZ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.48, ALogP 5.18, HBA 3, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: JMQMMIFWZQJNDI-KMEZTADASA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki > 5454 nM (pChEMBL 5.263000011444092)
Descriptors: MW 508.37, ALogP 6.59, HBA 6, HBD 0, PSA 62.83, QED 0.29
Compound (SMILES): COC[C@@H]1CCCN1CCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIKey: XQPIUMZQPPLXSB-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.59, ALogP 5.58, HBA 6, HBD 2, PSA 80.65, QED 0.32
Compound (SMILES): NC(=O)Nc1sc(C#Cc2ccccc2F)cc1C(N)=O
InChIKey: YKSVPNPJCHRTLT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 303.32, ALogP 1.88, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): NC(=O)Nc1sc(C#Cc2ccccc2Cl)cc1C(N)=O
InChIKey: QIWLLUMBQKNBTO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 319.77, ALogP 2.39, HBA 3, HBD 3, PSA 98.21, QED 0.74
Compound (SMILES): Clc1ccc(-c2nc(COc3ccccc3CN3CCCCCCC3)cs2)cc1
InChIKey: AWBXIUCLPYICQI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 427.01, ALogP 6.81, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3cccnc3)c2)cc1C(N)=O
InChIKey: MIJOKSLSGLAPBZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 557 nM (pChEMBL 6.25)
Descriptors: MW 405.44, ALogP 2.38, HBA 5, HBD 4, PSA 140.2, QED 0.49
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3cccc(C)n3c2n1
InChIKey: UYOJVBAJJOGDCM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 482.57, ALogP 2.29, HBA 9, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: HYAZLEWRQQTIKR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 428.94, ALogP 5.29, HBA 5, HBD 0, PSA 51.66, QED 0.54
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(C(F)(F)F)nc2C1)Cc1cc(F)ccc1F
InChIKey: QFRBMPGOAHESTA-LLVKDONJSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 405.39, ALogP 3.28, HBA 4, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(Cl)c(Cl)c4)cc3F)nc2c1
InChIKey: VZLLAUFAWFMYLE-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.3, ALogP 6.22, HBA 4, HBD 2, PSA 92.43, QED 0.32
Compound (SMILES): CC(C)n1c(SCc2ccccc2Cl)nc2cc(NC(=O)C3CC3)ccc21
InChIKey: OCQYFLLTJIPKFN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.95, ALogP 5.91, HBA 4, HBD 1, PSA 46.92, QED 0.52
Compound (SMILES): CCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: SXCKCRFUZUBTGB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 457.56, ALogP 5.19, HBA 7, HBD 2, PSA 111.32, QED 0.29
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccncc3)c21
InChIKey: VLXPCBOPPGTXDH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3cccnc3)c21
InChIKey: YVTGQDZFOYTMQG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCc3ccccn3)c21
InChIKey: ZDNRCQPSSFQWRK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 605.72, ALogP 5.9, HBA 9, HBD 3, PSA 153.31, QED 0.11
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccncc3)c21
InChIKey: ZAVSRGDMBMGYKZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3cccnc3)c21
InChIKey: FXLPENMGAQYENY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCCN(C)C)c21
InChIKey: OLMCJWBFLCJOBT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 599.76, ALogP 5.26, HBA 9, HBD 3, PSA 143.66, QED 0.1
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: ZZNUKHXBVVUNMR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.57, ALogP 5.47, HBA 6, HBD 1, PSA 73.22, QED 0.37
Compound (SMILES): CCCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)ccc21
InChIKey: AKCDWELULNEIRT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.61, ALogP 5.97, HBA 7, HBD 2, PSA 111.32, QED 0.22
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)NCCc3ccccn3)c21
InChIKey: HXUWKEDEUOOCEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 619.75, ALogP 5.94, HBA 9, HBD 3, PSA 153.31, QED 0.1
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Cl)cc4Cl)cc3Cl)nc2c1
InChIKey: PLMGYZYIYRRZDT-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 501.75, ALogP 6.73, HBA 4, HBD 2, PSA 92.43, QED 0.29
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(F)c(Cl)c4)c(F)c3)nc2c1
InChIKey: KLPKGBIXLNAXNH-FPYGCLRLSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 468.84, ALogP 5.71, HBA 4, HBD 2, PSA 92.43, QED 0.35
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccccc1
InChIKey: ARVFKACRAZKMRL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 490.69, ALogP 5.98, HBA 5, HBD 0, PSA 58.44, QED 0.26
Compound (SMILES): O=C(NCCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O
InChIKey: OIXDQFQFMZDLEJ-XXTHQMTASA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 718.94, ALogP 4.58, HBA 6, HBD 6, PSA 136.72, QED 0.16
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3ccc(C)cn3c2n1
InChIKey: FPBIJZDJUGYNBJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 482.57, ALogP 2.29, HBA 9, HBD 1, PSA 113.16, QED 0.46
Compound (SMILES): Cc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1
InChIKey: IWVCOGXTDHEVGI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 412.94, ALogP 5.59, HBA 4, HBD 0, PSA 42.43, QED 0.55
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(CN5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: RSLIYCZOUUDQMA-AHPZTNMXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 535.44, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.31
Compound (SMILES): CN(C)CCOc1ccc(Cn2c3ccc(O)cc3c3sc4cc(O)ccc4c32)cc1
InChIKey: FQMDYRGPORXIJD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 432.55, ALogP 5.41, HBA 6, HBD 2, PSA 57.86, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: RWSJDUPAZKQTGV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 41.3 nM (pChEMBL 7.380000114440918)
Descriptors: MW 455.56, ALogP 5.36, HBA 5, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCCCC1
InChIKey: VIVGUNLNPWOKMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.97, ALogP 6.06, HBA 4, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): CN(C)C[C@@H]1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-RFUYNDQBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-WTANOLMUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(COP(=O)(O)O)NO
InChIKey: BAXHHWZKQZIJID-UHFFFAOYSA-N
Target: Triosephosphate isomerase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00939
Assay: Binding affinity against rabbit muscle triose-phosphate isomerase
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 171.04, ALogP -1.4, HBA 4, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1cccnc1
InChIKey: ASWLHVCNQDHIJK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3Cl)o2)cs1
InChIKey: CWQWBZNDDMVTLL-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 506.89, ALogP 6.62, HBA 5, HBD 2, PSA 92.43, QED 0.31
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)cc3)nc2c1
InChIKey: AAEYZBWTBCAWLV-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 477.31, ALogP 5.54, HBA 4, HBD 2, PSA 92.43, QED 0.36
Compound (SMILES): [O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1CC(O)NCc1cccc(Cl)c1
InChIKey: NZYFWRFASWDDSD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 469.32, ALogP 3.88, HBA 5, HBD 3, PSA 84.12, QED 0.25
Compound (SMILES): C[C@H](NC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])c1cc(Cl)ccc1CN
InChIKey: LKTSCUAWRZESAE-AWEZNQCLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.37, ALogP 4.1, HBA 5, HBD 3, PSA 106.98, QED 0.3
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1Cc1ccncc1
InChIKey: GSINFWLTXWGLOB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 520.62, ALogP 5.61, HBA 8, HBD 2, PSA 124.21, QED 0.18
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1Cl
InChIKey: JYJCPOJRNMUQMH-VZUCSPMQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 462.89, ALogP 5.44, HBA 5, HBD 2, PSA 101.66, QED 0.35
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2ccccc2c1=O
InChIKey: GTQCEBKREVJDGA-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 378.38, ALogP 1.5, HBA 5, HBD 2, PSA 119.47, QED 0.63
Compound (SMILES): CCC(O)c1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIKey: YFEAUXQZZQNVTD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 349.44, ALogP 2.24, HBA 5, HBD 4, PSA 118.44, QED 0.63
Compound (SMILES): C=CCC1(OC)OCc2c(OC)c(OC)cc3ccnc1c23
InChIKey: XEWQIWUCIOMNFJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.34, ALogP 3.16, HBA 5, HBD 0, PSA 49.81, QED 0.79
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(C(F)(F)F)cc1
InChIKey: KGJHDEYCFBZVGY-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.69, ALogP 7, HBA 5, HBD 0, PSA 58.44, QED 0.2
Compound (SMILES): COC[C@@H]1CCCN1CCCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIKey: NQPPFMMJLSFGCB-VWLOTQADSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 82.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 499.62, ALogP 5.97, HBA 6, HBD 2, PSA 80.65, QED 0.28
Compound (SMILES): CCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(O)c2nc3ccc(Br)c(C)n3c2n1
InChIKey: SYJKTEZKCOXGJR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of phosphodiesterase 5 isolated from human platelets
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 561.46, ALogP 3.06, HBA 9, HBD 1, PSA 113.16, QED 0.4
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccccc3[C@@H]2O1
InChIKey: KUCRPWOVGMMXDP-AZOIQLNYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 295.38, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Oc1ccc2c(c1)sc1c3cc(O)ccc3n(Cc3ccc(OCCN4CCOCC4)cc3)c21
InChIKey: CHIFIFZCODWRBM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 474.58, ALogP 5.18, HBA 7, HBD 2, PSA 67.09, QED 0.36
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@H](Cc1ccc(Nc2n[nH]c(N)n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: RDQIFMLXGJIABP-ZVSGBDDQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 1614.28
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(NC(=O)NC(=O)[C@H](N)CC(N)=O)cc1)C(=O)N[C@H](Cc1ccc(NC(N)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: HSAQKBXERSXXGU-WKZMYAFHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro inhibition of human gonadotropin-releasing hormone expressed in HEK293 cells
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1650.3
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCN2CCOCC2)oc2ccccc2c1=O
InChIKey: OGPKYRYFCRXAPA-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 8170 nM (pChEMBL 5.090000152587891)
Descriptors: MW 491.54, ALogP 1.46, HBA 7, HBD 2, PSA 117.95, QED 0.44
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCN2CCOCC2)oc2cc3c(cc2c1=O)OCCO3
InChIKey: XMSYOVJPMDFXMC-NRFANRHFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 549.58, ALogP 1.23, HBA 9, HBD 2, PSA 136.41, QED 0.38
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCCN3CCOCC3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: GHXTWARRZXHEMQ-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 480.61, ALogP 4.64, HBA 4, HBD 2, PSA 82.65, QED 0.28
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1
InChIKey: LKBXWNYXDMSFQU-ONNFQVAWSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.3, ALogP 5.68, HBA 4, HBD 2, PSA 92.43, QED 0.34
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1
InChIKey: IRDMJFHYTZNARC-WLRTZDKTSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.44, ALogP 4.78, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): C[C@@H](N)c1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: RZXZUAALRUDJDI-CQSZACIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 510.37, ALogP 4.1, HBA 5, HBD 3, PSA 106.98, QED 0.3
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCC[n+]3cc[nH]c3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: DXHIHLHABLPFQM-UHFFFAOYSA-O
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition constant towards human coagulation factor VII
Measurement: Ki = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 462.58, ALogP 4.63, HBA 2, HBD 3, PSA 89.85, QED 0.18
Compound (SMILES): Cn1nc(C(F)(F)C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: LLHCCPGFNMJEGP-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIKey: BDFCNCAEFMSWIC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.44, ALogP 1.11, HBA 5, HBD 4, PSA 144.38, QED 0.59
Compound (SMILES): COc1cccc(C(=O)N2CCCC2)c1OCc1ccc(-c2cccs2)s1
InChIKey: OABSEYFCIVMDHV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 399.54, ALogP 5.3, HBA 5, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(O)c2)cc1C(N)=O
InChIKey: DGOQYOJFGQZHIB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 301.33, ALogP 1.44, HBA 4, HBD 4, PSA 118.44, QED 0.63
Compound (SMILES): NC(=O)Nc1sc(C#CC2CC2)cc1C(N)=O
InChIKey: KMOKNYYFGYTOIL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 249.29, ALogP 1.1, HBA 3, HBD 3, PSA 98.21, QED 0.68
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: GJZPDXKFPWGUKH-SZBWEJNYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: In vitro binding affinity measured by displacement of [3H]rauwolscine from alpha-2c adrenergic receptor expressed in CHO cells in presence of phentolamine
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 468.55, ALogP 0.88, HBA 6, HBD 4, PSA 123.76, QED 0.48
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCNC2
InChIKey: AIXQQSTVOSFSMO-RBOXIYTFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 273.33, ALogP 1.51, HBA 4, HBD 2, PSA 50.72, QED 0.76
Compound (SMILES): CCN(CC)CCOc1ccc(Cn2c3ccccc3c3sc4cc(O)ccc4c32)cc1
InChIKey: XJCXCLORQVQMPF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 444.6, ALogP 6.48, HBA 5, HBD 1, PSA 37.63, QED 0.3
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCc2ccccc2)oc2ccccc2c1=O
InChIKey: NXJLAEJXXGTAOG-QFIPXVFZSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 468.51, ALogP 3.33, HBA 5, HBD 2, PSA 105.48, QED 0.39
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccccc2)co1
InChIKey: JTLATYLNDGVHFD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 348.81, ALogP 4.1, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cccc2c1cnn2CCN1CCCC1
InChIKey: OQQPXDHOWXVXAA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 1053 nM (pChEMBL 5.980000019073486)
Descriptors: MW 455.56, ALogP 5.36, HBA 5, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
InChIKey: GMTNDRQKPSYAEJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against thrombin in human plasma
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 461.9, ALogP 2.89, HBA 5, HBD 3, PSA 106.98, QED 0.34
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1CSc1nc2cc(NC(=O)NC(C)(C)C)ccc2n1C(C)C
InChIKey: ZGFMULDJDHJZIP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 471.58, ALogP 5.75, HBA 7, HBD 2, PSA 111.32, QED 0.26
Compound (SMILES): N#Cc1ccc(NC(=O)/C=C/c2ccc(-c3nc4cc(CC(=O)O)ccc4o3)c(F)c2)cc1
InChIKey: ODJOXCCYFQSUQJ-BJMVGYQFSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.42, ALogP 4.78, HBA 5, HBD 2, PSA 116.22, QED 0.42
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: QSAFZHITNVPHCE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2)cc1
InChIKey: XERPITDITPPWJB-WLRTZDKTSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 428.44, ALogP 4.78, HBA 5, HBD 2, PSA 101.66, QED 0.41
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4cc(CC(=O)O)ccc4o3)cc2F)cc1
InChIKey: CAIQGAPXVLFPGD-VZUCSPMQSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 446.43, ALogP 4.92, HBA 5, HBD 2, PSA 101.66, QED 0.39
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: LRGMUQFAJNIPGS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 431.48, ALogP 4.07, HBA 4, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(-c5ccccc5)cc43)C[C@H]1c1ccccc1O2
InChIKey: DAXVXFQMYFUFSM-PLIGCNLOSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: In vitro binding affinity against norepinephrine transporter using [3H]-nisoxetine as radioligand
Measurement: Ki = 4062 nM (pChEMBL 5.389999866485596)
Descriptors: MW 512.4, ALogP 8.08, HBA 4, HBD 0, PSA 36.53, QED 0.25
Compound (SMILES): CCCCCCCCCC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: WGBOXIHUWKAPDU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibitory concentration against CX3C chemokine receptor 3 expressed in human HEK293 cells using [125I]CXCL10 as radioligand
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 508.68, ALogP 6.12, HBA 5, HBD 0, PSA 58.44, QED 0.25
Compound (SMILES): Oc1ccc2c(c1)sc1c3ccccc3n(Cc3ccc(OCCN4CCCCCC4)cc3)c21
InChIKey: YAQWQZDYWQPKLI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of [3H]17-beta-estradiol binding to human estrogen receptor alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.64, ALogP 7.02, HBA 5, HBD 1, PSA 37.63, QED 0.29
Compound (SMILES): O=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
InChIKey: ZYFROZAPTFMWIE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 469.59, ALogP 5.29, HBA 5, HBD 2, PSA 71.42, QED 0.35
Compound (SMILES): O=C(c1ccccc1OCc1csc(-c2ccc(Cl)cc2)n1)N1CCCCCCC1
InChIKey: AIVJXRMTHXGBDV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In vitro inhibitory concentration against Na v1.7 channel expressed in HEK293 cells using Voltage/Ion Probe Reader (VIPR) assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 441, ALogP 6.45, HBA 4, HBD 0, PSA 42.43, QED 0.46
Compound (SMILES): O=C(NCc1ccc(Oc2ccccc2)cc1)Nc1ccc2c(cnn2CCN2CCCC2)c1
InChIKey: STSGJULYNQJUDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 455.56, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(-c2ccc(C#N)cc2)co1
InChIKey: RZQWIWDBGOCDMD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibitory concentration against human 11-beta-hydroxysteroid dehydrogenase 1
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 373.82, ALogP 3.98, HBA 5, HBD 1, PSA 95.99, QED 0.75
Compound (SMILES): NC(=O)Nc1sc(C#Cc2cccc(NC(=O)c3ccccc3)c2)cc1C(N)=O
InChIKey: UDGXCBYGXLLZNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 404.45, ALogP 2.99, HBA 4, HBD 4, PSA 127.31, QED 0.5
Compound (SMILES): CN(C)CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1
InChIKey: PTJIHCQTILNARU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 385.45, ALogP 1.24, HBA 5, HBD 4, PSA 130.55, QED 0.58
Compound (SMILES): CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)OC)c21
InChIKey: RFCAGMOCYWTBGH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.62, ALogP 5.36, HBA 9, HBD 2, PSA 137.62, QED 0.16
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: UTKCGBOLBDRCJE-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CCN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)C3)cc1
InChIKey: QHCYILPLUYIKNG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against human dipeptidylpeptidase IV
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(/C=C/C(=O)Nc4ccc(OC(F)F)cc4)cc3)nc2c1
InChIKey: NNCCAPSFGMMEHA-UUILKARUSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.42, ALogP 5.38, HBA 5, HBD 2, PSA 101.66, QED 0.34
Compound (SMILES): O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3Cl)o2)cs1
InChIKey: IPCSWBSQERTQRL-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 507.78, ALogP 6.91, HBA 5, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4cccc(Br)c4)cc3Cl)nc2c1
InChIKey: LOMAHCHOMYSBMQ-WEVVVXLNSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 511.76, ALogP 6.19, HBA 4, HBD 2, PSA 92.43, QED 0.3
Compound (SMILES): N#Cc1cccc(C(=O)Nc2ccc(-c3ccc(-c4csc(CC(=O)O)n4)o3)c(Cl)c2)c1
InChIKey: STBHCKBXMPYMOV-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: In vitro inhibitory concentration against human Heparanase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 463.9, ALogP 5.47, HBA 6, HBD 2, PSA 116.22, QED 0.39
Compound (SMILES): CC1([O-])OC(=O)C(c2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1.[Na+]
InChIKey: XFLQBVKZLJDGAF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against prostaglandin G/H synthase 2 of human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.83, ALogP 2.92, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): COc1ccc(Cl)cc1CSc1nc2cc(NC(=O)C3CC3)ccc2n1C(C)C
InChIKey: GIWAEHVHCGFNNL-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory concentration against rat leutinizing releasing hormone receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.97, ALogP 5.92, HBA 5, HBD 1, PSA 56.15, QED 0.47
Compound (SMILES): Cc1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(N)=O)oc2cc3c(cc2c1=O)OCCO3
InChIKey: IRGOZGLALCCJTQ-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against human plasma mu-calpain
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.42, ALogP 1.27, HBA 7, HBD 2, PSA 137.93, QED 0.56
Compound (SMILES): N#Cc1cc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)cs1
InChIKey: BDSCTDVIHFAHKT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibitory concentration against human recombinant I-kappa-B-kinase 2 from 3 experiments
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 316.37, ALogP 1.67, HBA 5, HBD 3, PSA 122, QED 0.73
Compound (SMILES): CC(C)CNCCn1ncc2cc(NC(=O)Nc3ccc(Oc4ccccc4)cc3)ccc21
InChIKey: SXUROQLTGFUQFZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8JZL2
Assay: Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 expressed in IMR-32 cells using [125I]MCH
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 443.55, ALogP 5.72, HBA 5, HBD 3, PSA 80.21, QED 0.29