lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: QLWDRAMFFJADEJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1CC1
InChIKey: GOLKDXSFYJKZRI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(C)(C)C(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: TWCVRCYNTBYZRY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.43, ALogP 3.53, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)OCCCc1c[nH]cn1
InChIKey: AISUIUPQHGHDCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.37, ALogP 3.22, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): c1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: IHBJWORPKYVGRO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 271.36, ALogP 3.12, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Clc1ccccc1OCCNCCCOc1ccccc1
InChIKey: BQBVMBGNTSPRNK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WIUDTZXSQKGXHD-ZUHKWECKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (V-18C strain)
Measurement: IC50 = 2.49 nM (pChEMBL 8.600000381469727)
Descriptors: MW 720.79, ALogP 3.26, HBA 9, HBD 4, PSA 132.19, QED 0.17
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: GJJAFPBCJBFVII-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 531.57, ALogP 2.03, HBA 10, HBD 1, PSA 118.73, QED 0.34
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: POFRSIZMPZFXPB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.52, ALogP 2.02, HBA 9, HBD 1, PSA 109.5, QED 0.38
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): COc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: JOCIPRSPZCLXKS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
InChIKey: COCSQCRETSHJCO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 1251 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.54, ALogP 3.23, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: MJWITHOHGGKZJZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: SYLBCDWZFLYHIX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of Cyclin-dependent kinase 1
Measurement: IC50 = 4428 nM (pChEMBL 5.349999904632568)
Descriptors: MW 486.53, ALogP 2.62, HBA 8, HBD 1, PSA 96.61, QED 0.38
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1Cl
InChIKey: FLJUYWJINNZFMZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Cc1ccc(OCCNCCCOc2cccc(C)c2)cc1
InChIKey: RUVQMQUPSVELIK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIKey: WKFCYPFWSNYPKN-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 471.61, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.41
Compound (SMILES): Fc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: CUIKAPOUIHQKER-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 323.8, ALogP 3.92, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2C)cc1
InChIKey: DGFGHVHKQCWUJA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: TXYPYDVBBSFEGP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: YEUKYYRBGVTVHI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: HECAWZFPXYNICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Affinity for human M3 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 687.07, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.16
Compound (SMILES): O=C(Cc1ccc(O)cc1)N1CCCCC1CN1CCCC1
InChIKey: ZXDHAKBZZDCMGU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its binding affinity against opioid receptor delta subtype in guinea pig brain (minus cerebellum) using [3H]-DADLE as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.42, ALogP 2.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=CCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: WVWUTGTXBGRXDL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 89.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.39, ALogP 2.81, HBA 3, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: OVTLMIGCVPXGIF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 316.36, ALogP 3.03, HBA 5, HBD 1, PSA 73.63, QED 0.41
Compound (SMILES): CC(C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N(C)C
InChIKey: MJVPVUAVZUCLJO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its binding affinity against opioid receptor delta subtype in guinea pig brain (minus cerebellum) using [3H]-DADLE as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.3, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): O=C(O)C[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-XMMPIXPASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): Cc1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: ALJVVUIFWXGXTR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 283.41, ALogP 3.99, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): c1ccc(CCCNCCCOc2ccccc2)cc1
InChIKey: AHYUXDAZVIOABZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 269.39, ALogP 3.68, HBA 2, HBD 1, PSA 21.26, QED 0.7
Compound (SMILES): CN1CCCC1C1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: UOAOMCIHXQMCHQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Compound was evaluated for its binding affinity against opioid receptor delta subtype in guinea pig brain (minus cerebellum) using [3H]-DADLE as radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: OUSYTGMUXWLOBH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): O=C(O)CC[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-RUZDIDTESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CS(=O)(=O)CC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: JBNWKHCBMBPJMG-CCDWMCETSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 705.89, ALogP 0.51, HBA 10, HBD 5, PSA 232.87, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CLXZVCAWOBLKBK-KKUQBAQOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 653.83, ALogP 2.09, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: MVFBAGHUGNQNBW-ZRBLBEILSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 629.77, ALogP 0.28, HBA 9, HBD 7, PSA 216.46, QED 0.05
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC(CCO)Sc3ccccc32)cc1)c1ccccc1-c1ccccc1
InChIKey: LPRXEIRYCWHTSZ-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.64, ALogP 6.5, HBA 4, HBD 2, PSA 69.64, QED 0.31
Compound (SMILES): CCCc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: BHOLJFLUIHBMPU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 532 nM (pChEMBL 6.269999980926514)
Descriptors: MW 287.4, ALogP 3.04, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(F)cc2)cc1
InChIKey: ORHJUTONXWXCOS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 303.38, ALogP 3.57, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIKey: VOLSMORQSJTKPA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 364.28, ALogP 4.2, HBA 3, HBD 1, PSA 30.49, QED 0.68
Compound (SMILES): C=Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: KHYFCJWXLVZFLY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 271.36, ALogP 2.73, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-SNAWJCMRSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YCXQOGDEHMJXPM-JOEKKRFNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity to human NOP receptor
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1441.76
Compound (SMILES): C#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: TYFSSZYOVLRLQK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 269.34, ALogP 2.06, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): C#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: FUBQOVNYEGOQTE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 83.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 283.37, ALogP 2.41, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): Cc1cccc(C)c1C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKFZUDLTOIRWKN-RWSKJCERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 717.92, ALogP 2.94, HBA 8, HBD 5, PSA 198.73, QED 0.04
Compound (SMILES): CCCCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: UQZMKKLWLSJBQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Efficacy at muscarinic acetylcholine receptor M1 measured by the ability to inhibit the electrically stimulated twitch of the rabbit vas deferens
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 289.42, ALogP 3.54, HBA 4, HBD 0, PSA 38.25, QED 0.69
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncncc21
InChIKey: RLWGCMZFKSBELN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12
InChIKey: LYLASWLQCMKZAT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in human Huh-7 cells assessed as inhibition of S-adenosyl methionine production measured after 6 hrs by Rapid Fire Mass Spectrometry analysis
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 350.85, ALogP 4.31, HBA 4, HBD 0, PSA 33.43, QED 0.55
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(C)cc2)cc1
InChIKey: AXXXFCGETBIMKI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): C=CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: PUHQCRVIKOYYRI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 299.41, ALogP 3.15, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): O=C(O)CC[C@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: BVJZPAJDRJEDNQ-VWLOTQADSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 536.65, ALogP 6.98, HBA 4, HBD 2, PSA 86.71, QED 0.27
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: GUCRCELZXLFQHY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 297.4, ALogP 2.8, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CCCCn1cnc2c1c(=O)n(C)c(=O)n2CCC
InChIKey: LNKWJWFCKHPEGK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 264.33, ALogP 1.11, HBA 6, HBD 0, PSA 61.82, QED 0.81
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: BSKSZQZZQLVIPF-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 707.85, ALogP 2.67, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): NC(=O)c1ccc(C(=O)O)cc1
InChIKey: JMHSCWJIDIKGNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from Sprague-Dawley rat brain membrane mu opioid receptor incubated for 45 mins by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 165.15, ALogP 0.48, HBA 2, HBD 2, PSA 80.39, QED 0.67
Compound (SMILES): CN(C)CCCC[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: FDGVLQZTDNVVAA-HZFUHODCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 698.92, ALogP 1.81, HBA 9, HBD 5, PSA 201.97, QED 0.05
Compound (SMILES): CCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: JUZUUEGSTBASHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 194.19, ALogP -0.56, HBA 5, HBD 1, PSA 72.68, QED 0.66
Compound (SMILES): CC#Cc1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: LNRBWPBCVNSXDK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to the norepinephrine transporter in rat midbrain.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 283.37, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): Clc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: HGOOBSLSWOJAPR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 321.87, ALogP 4.49, HBA 3, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): c1ccc2c(c1)CCC2CN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DGDISGPTQDNJPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 41.69 nM (pChEMBL 7.380000114440918)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.85
Compound (SMILES): CC(/N=C1\C=C(O)c2cccnc2C1=O)C(O)c1ccccc1
InChIKey: LIMIJZWHZNGVBU-XSFVSMFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnncc21
InChIKey: RYXZXGRZXAVSRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 322.75, ALogP 0.23, HBA 7, HBD 1, PSA 84.42, QED 0.85
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2cnccc21
InChIKey: AFMRFYZZEFEZQK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=C1CSC(=O)N1C(CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
InChIKey: VQEHBLGYANQWEA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of human P2X7 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 463.52, ALogP 4.73, HBA 7, HBD 0, PSA 102.64, QED 0.33
Compound (SMILES): CCn1c(=O)[nH]c2[nH]cnc2c1=O
InChIKey: KKWIVMCCCHOXGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 180.17, ALogP -0.57, HBA 4, HBD 2, PSA 83.54, QED 0.62
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: GUCOWVWHXOEENZ-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 768.76, ALogP 3.29, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): COc1cc2c(cc1OC)C(CCN1CCN(c3cccc4c3OCCO4)CC1)CC2
InChIKey: HCTAODVYUQIKOR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine D2 receptor in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 424.54, ALogP 3.72, HBA 6, HBD 0, PSA 43.4, QED 0.7
Compound (SMILES): COc1cc(CC/N=C2\C=C(O)c3cccnc3C2=O)ccc1O
InChIKey: ANDJBGDLJBNERR-CPNJWEJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.57, HBA 6, HBD 2, PSA 92.01, QED 0.9
Compound (SMILES): Clc1cccc2c1CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: QFPINXSNMPERFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards dopamine D2 receptor in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 384.91, ALogP 3.96, HBA 4, HBD 0, PSA 24.94, QED 0.8
Compound (SMILES): CCCCn1c(=O)n(C)c(=O)c2[nH]cnc21
InChIKey: KYWKJKVQLGANBH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 222.25, ALogP 0.22, HBA 5, HBD 1, PSA 72.68, QED 0.81
Compound (SMILES): CC(/N=C1\C=C(O)c2ncccc2C1=O)C(O)c1ccccc1
InChIKey: HGDUFNXXQSQYHL-XSFVSMFZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.34, ALogP 2.74, HBA 5, HBD 2, PSA 82.78, QED 0.91
Compound (SMILES): O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2ncccc21
InChIKey: QIBWVZPGFJORRR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.82, ALogP 0.54, HBA 7, HBD 1, PSA 82.97, QED 0.74
Compound (SMILES): O=C1C(Cl)=C(NCCN2CCOCC2)C(=O)c2ncccc21
InChIKey: BMKPVDQDJQWBPD-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant human Cdc25A using OMFP as substrate preincubated for 5 to 8 mins and measured every 5 mins 60 mins by fluorescence based assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): O=C1/C(=N/CCc2cc(Br)c(O)c(Br)c2)C=C(O)c2cccnc21
InChIKey: VTOWHMMNCQGARC-DEDYPNTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 452.1, ALogP 4.09, HBA 5, HBD 2, PSA 82.78, QED 0.74
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nccs1
InChIKey: UKTWXNRRUKGLCW-NXCFDTQHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 669.87, ALogP 2.52, HBA 8, HBD 5, PSA 198.73, QED 0.06
Compound (SMILES): CN1CC2(CN3CCC2CC3)OC1=O
InChIKey: PCLJPJDFFBIZIP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: binding affinity in rat forebrain against alpha4-beta2 nicotinic receptor
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 196.25, ALogP 0.53, HBA 3, HBD 0, PSA 32.78, QED 0.57
Compound (SMILES): O=C(O)C[C@@H]1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-DEOSSOPVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of vasopressin induced cAMP accumulation in human V2 receptor expressing cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2nc[nH]c2n(CCC)c1=O
InChIKey: AXDZQZQUNHYUGL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Affinity against adenosine A2 receptor in the brain membranes measured by the displacement of [3H]-CPX
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 250.3, ALogP 1.1, HBA 5, HBD 1, PSA 72.68, QED 0.86
Compound (SMILES): Cc1ccc(OCCNCCCSc2ccccc2)cc1
InChIKey: AZGSWFQAJQTIDP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 301.45, ALogP 4.15, HBA 3, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnncc21
InChIKey: UUBDFUMHESGMLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 229.02, ALogP 1.54, HBA 4, HBD 0, PSA 59.92, QED 0.68
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2cnccc21
InChIKey: CGKGCWPTZATNNR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1/C(=N\C(Cc2c[nH]c3ccccc23)C(=O)O)C(Cl)=C(O)c2cccnc21
InChIKey: LKQGPHHDCXKQMW-ULJHMMPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.8, ALogP 3.36, HBA 5, HBD 3, PSA 115.64, QED 0.63
Compound (SMILES): O=C1C(Cl)=C(NCCc2c[nH]c3ccccc23)C(=O)c2ncccc21
InChIKey: CHHRKUIAZMOQCW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.79, ALogP 3.22, HBA 4, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): c1ccc2c(c1)CC2CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZDUZQLINQVIXPB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]spiperone as radioligand
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 378.52, ALogP 4.09, HBA 4, HBD 0, PSA 24.94, QED 0.71
Compound (SMILES): Cc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: SZNXYCJRPBZFFD-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 703.89, ALogP 2.63, HBA 8, HBD 5, PSA 198.73, QED 0.05
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1C
InChIKey: KXVOVPCKFATOKG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCCO4)CC1)C2
InChIKey: KYHNIRCDHUTJHD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]spiperone as radioligand
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 350.46, ALogP 3.14, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: FVGVYAMTXQUAFY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonistic activity against the P2X7 ion channel
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 333.86, ALogP 4.29, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Clc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: ZHDNXHKBRYCOSE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VWAPFQCSFJNUJM-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 734.86, ALogP 2.44, HBA 10, HBD 6, PSA 239.37, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(I)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: CPSHNAKHKBMLFV-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 815.76, ALogP 3.14, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JKNNJZZOVRGGIF-PUPDPRJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: DTHUWSMUMMQSMV-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 724.31, ALogP 3.19, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): c1ccc2c(c1)CC2CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: DHYRQVXQZAGWKI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 350.46, ALogP 3.31, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: JEWZULQZYCIODN-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): O=C(O)c1sc(SCc2ccccc2)c2c1CCCC2=O
InChIKey: MZOHOVZOVHUMCJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of [125I]AB-MECA from rat Adenosine A3 receptor expressed in CHO cell membrane
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 318.42, ALogP 4.26, HBA 4, HBD 1, PSA 54.37, QED 0.86
Compound (SMILES): CSc1sc(C(=O)O)c2c1C(=O)CCC2
InChIKey: YUEPFPUBEDTMTC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.32, ALogP 2.69, HBA 4, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): Cn1nc(-c2cncs2)c2ccccc2c1=O
InChIKey: KYHISOZRMVLEAX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested in vitro against TXA2 synthetase inhibitory activity in human whole blood
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 243.29, ALogP 2.06, HBA 5, HBD 0, PSA 47.78, QED 0.66
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CNC(=O)C[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: CFDNUNSOUUFTQO-HPMAGDRPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: pA2 value against Tachykinin receptor 2 in rat vas deferens
Measurement: Kd = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 760.92, ALogP 0.19, HBA 8, HBD 8, PSA 219.49, QED 0.15
Compound (SMILES): NC1(C(=O)O)CC1
InChIKey: PAJPWUMXBYXFCZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 101.11, ALogP -0.44, HBA 2, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: UGSGCKVUPYUJOK-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 739.92, ALogP 2.56, HBA 10, HBD 6, PSA 222.53, QED 0.03
Compound (SMILES): O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
InChIKey: QNVSFGNOGHOYKE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.77, ALogP 3.19, HBA 4, HBD 1, PSA 59.06, QED 0.92
Compound (SMILES): O=C1C(Cl)=C(Cl)C(=O)c2ncccc21
InChIKey: TUWOPVCIIBKUQS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.03, ALogP 2.15, HBA 3, HBD 0, PSA 47.03, QED 0.68
Compound (SMILES): O=C1C(NCCN2CCOCC2)=C(Cl)C(=O)c2ncccc21
InChIKey: LGTBDMBBPVNDSZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.76, ALogP 0.83, HBA 6, HBD 1, PSA 71.53, QED 0.89
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OOSJNIUBUOJOCV-JBOQNHBVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 719.89, ALogP 2.51, HBA 9, HBD 6, PSA 205.46, QED 0.03
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(Cl)c1Cl
InChIKey: OFGFKUJAQALHEW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 338.28, ALogP 4.94, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OLQFKFSAJNUOPT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested for in vitro binding affinity against angiotensin I (AT1) receptor to competitively block the specific binding of [125I]- [Sar1,Ile8] AII to a rabbit aorta AT1 receptor preparation
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 524.67, ALogP 7.25, HBA 4, HBD 3, PSA 96.25, QED 0.21
Compound (SMILES): CCCCCCOc1ccc(NC2=C(Cl)C(=O)c3cccnc3C2=O)cc1
InChIKey: MEGQGRDKTAMKGE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.86, ALogP 4.98, HBA 5, HBD 1, PSA 68.29, QED 0.65
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: RWANRVIIPZQBLE-YTCPBCGMSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 695.91, ALogP 3.26, HBA 8, HBD 6, PSA 196.23, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: VCOPBHQIUGFACT-OIFRRMEBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 703.89, ALogP 2.92, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccc(-c2ccccc2)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: PWCCIOHOEWYEKW-PUPDPRJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 765.96, ALogP 4.2, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: SBXVXUCQXQAMRZ-XFCANUNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 739.92, ALogP 3.69, HBA 8, HBD 6, PSA 196.23, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: LGPMJPUQRGVCNV-XFCANUNOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 769.95, ALogP 2.78, HBA 10, HBD 6, PSA 214.05, QED 0.03
Compound (SMILES): CC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)cc1
InChIKey: VTVNNUOEZURCAS-RWSKJCERSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against coagulation factor X.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 746.92, ALogP 2.28, HBA 9, HBD 6, PSA 227.83, QED 0.04