lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)/C(=C/c1ccccc1C)Oc1ccccc1-3
InChIKey: YXKBVHXOKVRRKO-IWIPYMOSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration (EC50) against human progesterone receptor expressed in CV-1 cell
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 379.5, ALogP 7.16, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: FBKJXYVRFOSKLQ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 528.88, ALogP 7.02, HBA 2, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc3n(Cc4c(F)cccc4F)cc(C(=O)OCC)c(=O)n3c2CN(C)Cc2ccccc2)cc1
InChIKey: YCJOYRXLFOTOAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in CHO cells after 30 mins by luciferase reporter gene assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 628.68, ALogP 5.44, HBA 8, HBD 2, PSA 109.97, QED 0.19
Compound (SMILES): C[C@H](/N=C(\S)Nc1ccc(Cl)cn1)C1CCCCC1
InChIKey: OLDOVNHRYKANBI-JTQLQIEISA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.86, ALogP 4.4, HBA 2, HBD 2, PSA 37.28, QED 0.49
Compound (SMILES): CN(O)C(=O)c1ccc(-c2ccc(Cl)cc2)c(N(C)C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIKey: BSFVUCOLFARLEH-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity was determined by measuring the inhibition of 125 I-NKA binding to transfected CHO cells expressing human recombinant Tachykinin receptor 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.85, ALogP 6.78, HBA 3, HBD 1, PSA 60.85, QED 0.23
Compound (SMILES): CCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: LSVCOIOCRBCFSB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 402.46, ALogP 2.39, HBA 7, HBD 1, PSA 98.46, QED 0.53
Compound (SMILES): CCCCc1cc(=O)n(C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: GSNMARCHVLZNCA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for binding affinity against angiotensin II receptor in rat adrenal cortex
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 416.49, ALogP 2.79, HBA 7, HBD 1, PSA 98.46, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: CHRGPXOYOHYPAP-GGAORHGYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 462.51, ALogP 2.49, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-KJMNMTOCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against rat kappa-opioid receptor expressed in CHO cells was determined by competitive inhibition of 2 nM [3H]-U 69593
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: LKSPKYMQSGHZEA-GGAORHGYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 448.52, ALogP 2.91, HBA 6, HBD 2, PSA 95, QED 0.43
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccccn3)CC2)cc1
InChIKey: LFKNMWWWQLOXKE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cnccn3)CC2)cc1
InChIKey: NAVVYTVXMQUKNO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 424.55, ALogP 3.47, HBA 6, HBD 0, PSA 75.63, QED 0.41
Compound (SMILES): CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O
InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzaine preincubated for 5 mins before substrate addition by fluorescence assay in absence of Triton X-100
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 705.65, ALogP 5.58, HBA 12, HBD 0, PSA 104.7, QED 0.17
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: FAZLRTUIRXGMGN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCSCCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IZHJCSHFOPUFEW-WJLXUBJISA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.58, ALogP 3.62, HBA 5, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NC(C)C)CC2)cc1
InChIKey: FWXQEINBRJTOSP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.57, ALogP 3.95, HBA 4, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC(C)C)CC2)cc1
InChIKey: HMRCFAPWUJGFPW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.58, ALogP 4.63, HBA 5, HBD 0, PSA 59.08, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC(C)C)CC2)cc1
InChIKey: LVCDOFXANXULSM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 404.55, ALogP 4.38, HBA 5, HBD 0, PSA 59.08, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(C)=O)cc2)CC1
InChIKey: ZYPSPPAGXNKFQM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.42, ALogP 2.43, HBA 5, HBD 0, PSA 59.08, QED 0.57
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCSCCCC(=O)O
InChIKey: IXCUJFRBJKGYEX-KIQRJQQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCSCC(=O)O
InChIKey: HZBQZRYBXKBYMJ-OMNKJVMTSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-SANMLTNESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCCCC)CC2)cc1
InChIKey: OSENGOVQGXZHHZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(Cc3nccs3)CC2)cc1
InChIKey: RURVOBDSGULLAW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.6, ALogP 4.49, HBA 6, HBD 0, PSA 45.67, QED 0.38
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](F)C[C@H]2O)c1
InChIKey: IGRHMJRVBYYCFZ-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 420.52, ALogP 3.83, HBA 4, HBD 3, PSA 86.99, QED 0.35
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: XJDMSHQBMRWTHV-NGTZFMKBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.98, ALogP 4.1, HBA 4, HBD 3, PSA 86.99, QED 0.26
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC2)cc1
InChIKey: YTEDUXKJYQFEKR-AREMUKBSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 517.71, ALogP 4.91, HBA 6, HBD 1, PSA 88.18, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CO)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UFCWZCWTDINVOS-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 505.66, ALogP 3.25, HBA 7, HBD 2, PSA 108.41, QED 0.31
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@@H](CCCCCCC(=O)O)[C@H](Cl)C[C@H]2O)c1
InChIKey: MUXRJLRPFWRNBH-BFFDIYQRSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.99, ALogP 4.32, HBA 4, HBD 3, PSA 86.99, QED 0.24
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@](C)(CO)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: YQDDALASDIGIHO-NULUGNBJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity against rat kappa-opioid receptor expressed in CHO cells was determined by competitive inhibition of 2 nM [3H]-U 69593
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 599.69, ALogP -0.41, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-MUUNZHRXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCCCC(=O)O
InChIKey: PLVZHSOTHXAZMF-OLKWKJITSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 400.58, ALogP 3.82, HBA 5, HBD 3, PSA 94.83, QED 0.3
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)(C)O)CC2)cc1
InChIKey: YDZORJBZHVTZSS-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 404.55, ALogP 3.13, HBA 5, HBD 1, PSA 70.08, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CSCC)CC2)cc1
InChIKey: QMUNKLLETTWTBJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 420.62, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)Cc3ccccc3)CC2)cc1
InChIKey: JXOCVUPTHGIJET-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 436.6, ALogP 4.61, HBA 4, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CCC3)CC2)cc1
InChIKey: HZCFDQSTHWNXEC-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 400.56, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1
InChIKey: DCRZYADKQRHHSF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: In vitro inhibition of [11C]2 binding to Peripheral benzodiazepine receptor (PBR) in rat brain
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 395.43, ALogP 5.19, HBA 4, HBD 0, PSA 48, QED 0.55
Compound (SMILES): Cn1c(N2CCNCC2)nc2ccccc21
InChIKey: XBTIVKKHGCXLGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 216.29, ALogP 0.98, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-SANMLTNESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: BNMMMFMJYKFYRQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic potency against Muscarinic acetylcholine receptor M2
Measurement: Kd = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 554.86, ALogP 6.44, HBA 6, HBD 4, PSA 66.58, QED 0.1
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](CC(C)C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: UNKGZIGUDPASTI-AREMUKBSSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.74, ALogP 5.3, HBA 6, HBD 1, PSA 88.18, QED 0.26
Compound (SMILES): c1ccc2c(c1)OCCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: SGIYBWPOFTVQDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 1B receptor from rat striatum using [3H]5-HT as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 331.42, ALogP 3.25, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIKey: UADMBZFZZOBWBB-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY0
Assay: In vitro concentration of compound required to inhibit NHE-2 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 320.37, ALogP 0.6, HBA 4, HBD 2, PSA 120.54, QED 0.63
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-QHCPKHFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)C(C)C)CC2)cc1
InChIKey: GRAGHFIYRPTBJY-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 417.59, ALogP 3.35, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: AEPFEKCKSRFWJD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 443.41, ALogP 4.47, HBA 8, HBD 2, PSA 169.88, QED 0.52
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3ccc(O)c([N+](=O)[O-])c32)c2cc(O)c([N+](=O)[O-])cc21
InChIKey: MCRHMHKHIGHINP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 398.42, ALogP 4.56, HBA 6, HBD 2, PSA 126.74, QED 0.56
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OC)CC2)cc1
InChIKey: XMLVVFKBGQDKNU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.5, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCNCC2)cc1
InChIKey: JDYFFOLXVFGXNI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 318.46, ALogP 3.12, HBA 4, HBD 1, PSA 41.57, QED 0.53
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](O)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: FTQUTXYBANDKFP-CTNGQTDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 421.45, ALogP 2.34, HBA 6, HBD 3, PSA 111.99, QED 0.42
Compound (SMILES): CCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: ZZZDSDWPAFVIDN-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 418.58, ALogP 4.77, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](N)CO)CC2)cc1
InChIKey: FHVOGKHFMPAIBO-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 405.54, ALogP 1.68, HBA 6, HBD 2, PSA 96.1, QED 0.41
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3c(Br)c(O)c(O)c(Br)c32)c2c(Br)c(O)c(O)c(Br)c21
InChIKey: SCVDYKNGBCEKLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 656, ALogP 7.21, HBA 4, HBD 4, PSA 80.92, QED 0.23
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(C=O)c(O)cc32)c2cc(O)c(C=O)cc21
InChIKey: ZLRCKGCSBDTDGQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Tested in vitro against strand -transfer (ST) activity in the presence of Mg2+ as the cationic cofactor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.44, ALogP 4.37, HBA 4, HBD 2, PSA 74.6, QED 0.78
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: JQQPAMCEEOBVRO-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of ADP-induced platelet aggregation in human platelet-rich plasma
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 620.6, ALogP -5.9, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DHZSRYYUAYXLLX-OXQOHEQNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 419.48, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.47
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCSCCC(=O)O
InChIKey: GEGZUKCXRBOEAP-MAEOAUKBSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: FYOBGEVGGRZAKF-DHIUTWEWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 447.54, ALogP 4.4, HBA 5, HBD 2, PSA 91.76, QED 0.39
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)CC)cc2)CC1
InChIKey: MRYDVIQPLWEQDJ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 348.44, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: PURDMSRYPDDRFJ-BUHCESQUSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Compound was tested for inhibitory activity against ACAT from U937 microsome in human
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 487.77, ALogP 10.35, HBA 1, HBD 1, PSA 29.1, QED 0.17
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)co2)cc1
InChIKey: YJLMHUBBYHISAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 319.41, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.73
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccc(-c3ccccc3)cc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: DNYYJQPHMWSUJW-GAUDMLSGSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 698.76, ALogP -1.35, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2ccccc2)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: XSBCDEUAXRNIMC-TVISWJTBSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 622.66, ALogP -3.02, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): O=c1c(Br)cc(Br)c2n1CC1CNCC2C1
InChIKey: UIRFWXCFBPYLDL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.04, ALogP 2.08, HBA 3, HBD 1, PSA 34.03, QED 0.78
Compound (SMILES): O=c1c(Cl)cc(Cl)c2n1CC1CNCC2C1
InChIKey: MBFUUTUPEKSDBX-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 259.14, ALogP 1.86, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: CWEDQTIHVNMFPX-SKIZQQFTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 634.63, ALogP -5.51, HBA 10, HBD 11, PSA 342.36, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C1c2ccccc2CCc2ccccc21)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: HRAQSWKGRRUBDJ-FFEQYNEASA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Binding affinity against endothelin B receptor rat cerebellar membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 950.15, ALogP 4.27, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1
InChIKey: ORSJUPRAHPZYRL-XHTUOEPPSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Agonist activity at human EP2 receptor expressed in HEK293T/17 cells assessed as increase in intracellular cAMP level incubated for 30 mins by ELISA
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 436.57, ALogP 2.85, HBA 6, HBD 3, PSA 104.06, QED 0.32
Compound (SMILES): CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: PMQPQXPWWRMDGF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor (EGFR-mediated tyrosine autophosphorylation in mouse fibroblasts.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 3.19, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: TVAKGPNWRYKDTE-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 489.66, ALogP 4.28, HBA 6, HBD 1, PSA 88.18, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: NOGJEZSRANWTRH-OXKPXZTESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 562.56, ALogP -5.74, HBA 9, HBD 10, PSA 305.06, QED 0.06
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(N)=O
InChIKey: SFIHQZFZMWZOJV-HZJYTTRNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibitory activity against human Acyl coenzyme A:cholesterol acyltransferase 1
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 279.47, ALogP 5.29, HBA 1, HBD 1, PSA 43.09, QED 0.34
Compound (SMILES): c1ccc(-c2nc(CN3CCN(c4ccccc4)CC3)cs2)cc1
InChIKey: YXAYUWVURAQPQH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 335.48, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.71
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)ccc1O
InChIKey: KZNUTTVPLNHFID-ZVAONMGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 422.54, ALogP 2.71, HBA 6, HBD 4, PSA 115.06, QED 0.32
Compound (SMILES): O=C1C[C@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-SFHVURJKSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): c1ccc(CN2CCN(Cc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: ZXKDQKMGPBQZPF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 333.44, ALogP 3.66, HBA 4, HBD 0, PSA 32.51, QED 0.71
Compound (SMILES): c1ccc(CN2CCN(Cc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: SUBIJFYEXXITCD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 349.5, ALogP 4.13, HBA 4, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: WVKRQRRDBUVAHI-DWIZJWFLSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 619.61, ALogP -6.71, HBA 10, HBD 10, PSA 350.65, QED 0.05
Compound (SMILES): O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1
InChIKey: AOOLAAKZAJVJMI-CTNGQTDRSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 437.5, ALogP 2.64, HBA 5, HBD 3, PSA 105.76, QED 0.58
Compound (SMILES): CCC1SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC1=O
InChIKey: PKIIHLJERYMZGK-TXRDPFJMSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 574.62, ALogP -4.19, HBA 9, HBD 9, PSA 284.5, QED 0.08
Compound (SMILES): c1ccc(CN2CCC(NCc3coc(-c4ccccc4)n3)CC2)cc1
InChIKey: NCKGSESQGZBZQN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 8650 nM (pChEMBL 5.059999942779541)
Descriptors: MW 347.46, ALogP 4.1, HBA 4, HBD 1, PSA 41.3, QED 0.73
Compound (SMILES): Nc1nc(SCc2ccccc2[N+](=O)[O-])c2[nH]cnc2n1
InChIKey: ZOPQOYFSTHMWDX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 302.32, ALogP 2.14, HBA 7, HBD 2, PSA 123.62, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CC)CC2)cc1
InChIKey: BXDDBQXEMSRCFW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 374.53, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.44
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-LJQANCHMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): NCCC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: SZCLNIBNFBNHIY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 359.47, ALogP 1.54, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCC1
InChIKey: FUOXCWBCJJDEKN-ZBFHGGJFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 0.73, HBA 6, HBD 3, PSA 122.83, QED 0.49
Compound (SMILES): COc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: SBXMILAGIXPXOK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC2CCN(Cc3ccccc3)CC2)cs1
InChIKey: PGWQCIREQLHHHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 472.45, ALogP 5.34, HBA 5, HBD 1, PSA 37.39, QED 0.5
Compound (SMILES): O=c1oc2ccccc2c(O)c1-c1ccccc1
InChIKey: CBHMYFPBBDCWSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 238.24, ALogP 3.17, HBA 3, HBD 1, PSA 50.44, QED 0.66
Compound (SMILES): c1cnc(N2CCN(Cc3cccc(-c4ccsc4)c3)CC2)nc1
InChIKey: RRLCBKCJYXFQHA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 336.46, ALogP 3.53, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): COc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: ZTGUCZSPLRNTRO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): Clc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1Cl
InChIKey: XFUOIMWLAPSVGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 361.28, ALogP 3.8, HBA 4, HBD 1, PSA 33.09, QED 0.77
Compound (SMILES): Cc1cc2nc(N3CCNCC3)n(Cc3ccccc3)c2cc1C
InChIKey: HBJFQCBYCFIBOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 320.44, ALogP 3.11, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): COc1cccc2nc(N3CCNCC3)n(Cc3ccccc3)c12
InChIKey: OEYYBTWYWCTDKU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): O=c1c(Cl)ccc2n1CC1CNCC2C1
InChIKey: NBGMTBMAENFSAW-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 224.69, ALogP 1.21, HBA 3, HBD 1, PSA 34.03, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)cs1
InChIKey: FYSSSSIVDTYBFD-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.45, ALogP 5.19, HBA 5, HBD 1, PSA 37.39, QED 0.49
Compound (SMILES): CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
InChIKey: ZXJXZNDDNMQXFV-UHFFFAOYSA-M
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 372.54, ALogP 4.46, HBA 2, HBD 0, PSA 9.49, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: NPLOIWFMUHLKNW-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.36, ALogP 4.48, HBA 5, HBD 1, PSA 50.53, QED 0.59
Compound (SMILES): c1ccc(CN2CCC(NCc3csc(-c4ccccc4)n3)CC2)cc1
InChIKey: LDOTVWGSWWUMAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 363.53, ALogP 4.56, HBA 4, HBD 1, PSA 28.16, QED 0.7
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: YYESFYZVWDKKFF-OLMMMNRUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity was measured against Cathepsin L
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.44, ALogP 0.98, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCCN1C(=O)OCc1ccccc1
InChIKey: PPZLXFVYHZKNSI-MLMRRJNNSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 389.41, ALogP 0.68, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C(c2cccc3ccccc23)SC[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: RUZPDEXRJNESMI-RBIKLVAFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 672.72, ALogP -1.86, HBA 9, HBD 10, PSA 282, QED 0.08
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNCC[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: PUTIADDALKYHRM-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 470.41, ALogP 5.11, HBA 5, HBD 1, PSA 50.53, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-SLIJORJISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): O=c1c(I)cc(I)c2n1CC1CNCC2C1
InChIKey: PZHBDNKGVXGCFL-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: Change in membrane potential in TE-671 cells expressing acetylcholine neuromuscular receptors
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 442.04, ALogP 1.76, HBA 3, HBD 1, PSA 34.03, QED 0.62
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@@H]1CCC[C@@H]1NC(=O)OCc1ccccc1
InChIKey: PGTPLAZJSHOGIU-FSZRXZPDSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity was measured against Cathepsin S
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.41, ALogP 0.59, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1(NC(=O)OCc2ccccc2)CCCCC1
InChIKey: DZHKQXPPMAFVCH-WBVHZDCISA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity was measured against Cathepsin L
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 403.44, ALogP 1.12, HBA 6, HBD 3, PSA 122.83, QED 0.48
Compound (SMILES): O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1
InChIKey: KHZAWTVDPWVVBY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 314.34, ALogP 4.83, HBA 3, HBD 1, PSA 50.44, QED 0.54
Compound (SMILES): COc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: FWYSFXFCGNZNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cccnc3n2C)c(C(=O)Nc2ccccc2)c2cccnc21
InChIKey: HCTZFBVISJHBHE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor (EGFR-mediated tyrosine autophosphorylation in mouse fibroblasts.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Cl)c2Cl)n(-c2cccc(N)c2)n1
InChIKey: LDXAGTHPWDVZFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of c-Jun N-terminal kinase 1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 418.33, ALogP 5.7, HBA 4, HBD 3, PSA 84.97, QED 0.48
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CN(C)C[C@@H]2CCN(Cc3ccccc3)C2)co1
InChIKey: LJXKPIFQYYNLTO-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 470.41, ALogP 5.07, HBA 5, HBD 0, PSA 41.74, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1nc(CNC[C@@H]2CCN(Cc3ccccc3)C2)c[nH]1
InChIKey: XWPFAYFZWMVJSL-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 455.4, ALogP 4.46, HBA 4, HBD 2, PSA 53.18, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: HBIADZKHMCJYMA-VQWOUNGCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 652.69, ALogP -4.13, HBA 9, HBD 10, PSA 305.06, QED 0.05
Compound (SMILES): CC(C)C[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: MAKSXVQDFNAIOP-BMZSTWQHSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Fibrinogen binding to Fibrinogen receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 618.67, ALogP -4.54, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GPYDNKNVGLPQHE-BETHWKPISA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 604.64, ALogP -4.93, HBA 9, HBD 9, PSA 307.56, QED 0.05
Compound (SMILES): NCCCC[C@@H]1NC(=O)C[S+]([O-])C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LTIDGEKEJCQKNB-WQSJQMPZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: The compound was tested for the inhibition of fibrinogen receptor
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 633.68, ALogP -5.45, HBA 10, HBD 10, PSA 333.58, QED 0.04
Compound (SMILES): c1ccc(CN2CC[C@@H](CNCc3csc(-c4ccccc4)n3)C2)cc1
InChIKey: UIRIJSKPTMDRCG-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro displacement of [3H]spiperone from the recombinant human dopamine receptor D2 short form expressed in CHO cells
Measurement: Ki = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.53, ALogP 4.42, HBA 4, HBD 1, PSA 28.16, QED 0.67