lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ODCOYKKSDZIOAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 544.6, ALogP 2.08, HBA 9, HBD 4, PSA 191.43, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: ZTTPHOHMZZSTPO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 553.64, ALogP 4.03, HBA 6, HBD 4, PSA 160.72, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C2=NOC(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)(C(F)(F)F)C2)c1.O=C(O)C(F)(F)F
InChIKey: LSXFDRMCGRNORI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 531.52, ALogP 3.35, HBA 6, HBD 4, PSA 160.72, QED 0.28
Compound (SMILES): Cc1ccc2c(c1)-c1c(ccn1CC(C)N)C2
InChIKey: SODYJZFWKMYTAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 226.32, ALogP 2.71, HBA 2, HBD 1, PSA 30.95, QED 0.72
Compound (SMILES): CC(N)Cn1ccc2c1-c1cc(Br)ccc1C2
InChIKey: QJZZTZPYXNWSQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 291.19, ALogP 3.17, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)cc3)cc3c(O)cccc32)c1
InChIKey: FHMVRFONCOJJPE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1556 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.94, ALogP 4.31, HBA 4, HBD 4, PSA 104.13, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(CC2CCCCC2)C1
InChIKey: GOKWZHYWRXDYNW-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.98, ALogP 4.08, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(N)=O)cc3ccccc32)c1
InChIKey: CSXHXRAWRIXMPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 5650 nM (pChEMBL 5.25)
Descriptors: MW 292.34, ALogP 2.07, HBA 3, HBD 3, PSA 97.89, QED 0.51
Compound (SMILES): CC(OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)c1ccccc1
InChIKey: KCAVUUMWZQIOGX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 377.33, ALogP 5.33, HBA 2, HBD 1, PSA 35.25, QED 0.72
Compound (SMILES): Cc1cccc2c1ccn2CC(C)N
InChIKey: YMEHSPLPRQDLLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): O=C(NO)C1CCCCN1S(=O)(=O)N1CCN(c2ccccn2)CC1
InChIKey: AGYNYDKOTQBWNJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.45, ALogP -0.19, HBA 6, HBD 2, PSA 106.08, QED 0.56
Compound (SMILES): c1ccc2c(c1)OCC(CN1CCN(c3cccc4ccoc34)CC1)O2
InChIKey: PZUUOYODGXEKIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to displace [3H]2-(di-N-propylamino)-8-hydroxy-tetralin from 5-hydroxytryptamine 1A (5-HT1A) receptor in rat frontal cortex homogenates
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 350.42, ALogP 3.39, HBA 5, HBD 0, PSA 38.08, QED 0.72
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Br)cc3)cc3c(O)cccc32)c1
InChIKey: UKJQBFOVSLOHKL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 491.39, ALogP 4.41, HBA 4, HBD 4, PSA 104.13, QED 0.23
Compound (SMILES): COCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: OODAKTKIIRUJMM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.57, ALogP 2.43, HBA 7, HBD 4, PSA 169.95, QED 0.27
Compound (SMILES): N=C(N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1.O=C(O)C(F)(F)F
InChIKey: CTMXZTZVCLKXOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.56, ALogP 2.26, HBA 7, HBD 5, PSA 198.02, QED 0.22
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3N(C)c3ccccc3[C@H]2O1
InChIKey: WSAMXDVPPULVBH-KCDYIMILSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 80.7 nM (pChEMBL 7.090000152587891)
Descriptors: MW 308.42, ALogP 3.94, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3OCc3ccccc3[C@H]2O1
InChIKey: CEXVQARQHVKRBU-RMNMTYGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: XOGIZHLZCSGUAE-MRXNPFEDSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.35, ALogP 4.06, HBA 3, HBD 2, PSA 64.35, QED 0.63
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BVEJPDGHRGSDRX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): CN(CC(N)=O)[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: YVLZVIUUVUBKNC-QGZVFWFLSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 434.38, ALogP 4.4, HBA 3, HBD 1, PSA 55.56, QED 0.63
Compound (SMILES): CC(OCC(N)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SXRVBMVPBAKYEN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 377.33, ALogP 5.5, HBA 2, HBD 1, PSA 35.25, QED 0.7
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: MMDVEJRBHWGQJI-ABXDHCHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 633.71, ALogP -0.97, HBA 9, HBD 9, PSA 238, QED 0.1
Compound (SMILES): CCC(C)CNC(=O)C(CC(C)C)CC(O)C(CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12
InChIKey: SIGGSNKWBGJQQB-UHFFFAOYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration of compound against renin human plasma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 814.13, ALogP 8.88, HBA 5, HBD 5, PSA 136.21, QED 0.05
Compound (SMILES): CCCn1ccc(NC(=O)Nc2cc(C(C)(C)C)sc2C(=O)OC)c1
InChIKey: GXAPZYDQAFQBJS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 363.48, ALogP 4.69, HBA 5, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3c(Cl)cccc32)CC1
InChIKey: ADWYWJGQPNBBNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptors in rat striatal membranes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): Cc1cc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc(C(F)(F)F)c1
InChIKey: KGJMNJQHRNGVAG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 480.49, ALogP 4.94, HBA 4, HBD 4, PSA 104.13, QED 0.23
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: KFNZTJQJAFKCIV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 428.49, ALogP 3.62, HBA 5, HBD 4, PSA 113.36, QED 0.27
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(N)=O)cc3c(O)cccc32)c1
InChIKey: CTSUNKHGRRVJJD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 7160 nM (pChEMBL 5.139999866485596)
Descriptors: MW 308.34, ALogP 1.78, HBA 4, HBD 4, PSA 118.12, QED 0.43
Compound (SMILES): N[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIKey: UYZIPLMTFSGKAJ-OAHLLOKOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to human Tachykinin receptor 1
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 363.3, ALogP 4.94, HBA 2, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NN
InChIKey: ASXZGPYHDUXBHW-CCKFTAQKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DELT2 from DOR in Sprague-Dawley rat brain homogenate measured after 180 mins by scintillation counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 470.53, ALogP -1.4, HBA 7, HBD 7, PSA 188.67, QED 0.12
Compound (SMILES): CCCC[C@H](N)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDVZQKIQZXBLSZ-JMBSJVKXSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583.69, ALogP -0.72, HBA 8, HBD 8, PSA 217.77, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZIVXMZGJRHYNQR-BVSOOUDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 656.74, ALogP -0.19, HBA 8, HBD 9, PSA 233.56, QED 0.08
Compound (SMILES): CNC(=O)C(NC(=O)C(CC(C)C)C(NS(=O)(=O)c1cccc2cccc(=O)n12)C(=O)NO)C(C)(C)C
InChIKey: GZKUZDYPVFZUJQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 537.64, ALogP 0.39, HBA 8, HBD 5, PSA 175.18, QED 0.22
Compound (SMILES): CC(C)C(NS(=O)(=O)N1CCC(Oc2ccc(Cl)cn2)CC1)C(=O)NO
InChIKey: BMQVWLIVQKJCOL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.89, ALogP 0.94, HBA 6, HBD 3, PSA 120.86, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: DQVARXSGNFBPMB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: LDXQQYQLOMGASY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 373.88, ALogP 3.5, HBA 4, HBD 1, PSA 44.81, QED 0.84
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCCc3ccc(Cl)c(Cl)c3)cc3c(O)cccc32)c1
InChIKey: CHROGWSHBDHTME-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 481.38, ALogP 4.96, HBA 4, HBD 4, PSA 104.13, QED 0.22
Compound (SMILES): C=CC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: WUDCFECOHMKQLS-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.91, ALogP 3.48, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CCC(=O)Nc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: APTCMKUWYITAOW-INIZCTEOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 415.92, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1
InChIKey: KOGDZZNXDVXRTP-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.95, ALogP 3.95, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CCSC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: DVUDVPJDZMMKBX-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 233.33, ALogP 1.83, HBA 4, HBD 1, PSA 55.4, QED 0.74
Compound (SMILES): CCOC[C@@H](C=O)NC(=O)OC(C)(C)C
InChIKey: QAMWSXCPFXRZLO-MRVPVSSYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 217.26, ALogP 1.12, HBA 4, HBD 1, PSA 64.63, QED 0.7
Compound (SMILES): OCCN1CCN(C2CC(c3ccc(F)cc3)c3cccc(Cl)c32)CC1
InChIKey: HKWOIXRWXXYROZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity for dopamine receptor D1, activity is expressed as IC50 values.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 374.89, ALogP 3.67, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): COC(=O)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: CMQOCVCCCMZPAD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2043 nM (pChEMBL 5.690000057220459)
Descriptors: MW 456.5, ALogP 3.4, HBA 6, HBD 4, PSA 130.43, QED 0.19
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1[C@H]1OC(CN3CCOCC3)C[C@H]21
InChIKey: GPVDPKZTACUYNW-IPKCRJEZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 335.45, ALogP 3.54, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(C(N)=O)c3)cc3ccccc32)c1
InChIKey: NGXRQPCJQRLNMU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.49, ALogP 3, HBA 4, HBD 4, PSA 126.99, QED 0.27
Compound (SMILES): COc1cccc(CNCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: HANNICWFQHRKPX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 359.9, ALogP 3.26, HBA 4, HBD 1, PSA 27.74, QED 0.77
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CC(N3CCOCC3)CC2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(I)c3)cc3c(O)cccc32)c1
InChIKey: UVACBIWKEUYYBF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 524.36, ALogP 4.21, HBA 4, HBD 4, PSA 104.13, QED 0.17
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(C(=O)O)c3)cc3c(O)cccc32)c1
InChIKey: OKLNPTWIQIJRDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 442.48, ALogP 3.31, HBA 5, HBD 5, PSA 141.43, QED 0.22
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc(F)c3)cc3c(O)cccc32)c1
InChIKey: MTNBCPMEMDPUIE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.46, ALogP 3.75, HBA 4, HBD 4, PSA 104.13, QED 0.28
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCC3CCCCC3)cc3c(O)cccc32)c1
InChIKey: MEWHXCGIANPHFE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.51, ALogP 3.99, HBA 4, HBD 4, PSA 104.13, QED 0.37
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)OCCOC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: TZTAYBMKFYSPIP-XSCIEUTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 797.9, ALogP 8.58, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): CN1CCN(C(=O)CSC[C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1
InChIKey: PGEVIHBMXCRGGJ-YDPTYEFTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 727.97, ALogP 2.9, HBA 9, HBD 5, PSA 168.99, QED 0.17
Compound (SMILES): Cc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: URWRJGFOAIMZBL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 286.34, ALogP 3.77, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): Clc1ccc(-c2cnc3c(-c4ccncc4)cnn3c2)cc1
InChIKey: GYUFUUYDYHBJEF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory activity at VEGF-2 receptor.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 306.76, ALogP 4.11, HBA 4, HBD 0, PSA 43.08, QED 0.56
Compound (SMILES): CN(C)CC1C[C@@H]2c3ccccc3COc3ccccc3[C@H]2O1
InChIKey: ZYRROKHYEJZYKQ-RMNMTYGKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 1064 nM (pChEMBL 5.96999979019165)
Descriptors: MW 309.41, ALogP 3.75, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cccc3ccccc13)n2Cc1cccc(C(=N)N)c1
InChIKey: IDKGPACCMPKKQB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.55, ALogP 5.37, HBA 3, HBD 3, PSA 83.9, QED 0.24
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)cc3c(O)cccc32)c1
InChIKey: GQXDHJRJUQVDDX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 484.45, ALogP 4.77, HBA 4, HBD 4, PSA 104.13, QED 0.18
Compound (SMILES): O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: PDCBVHDMAFCHPK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 452.46, ALogP 2.51, HBA 6, HBD 3, PSA 133.24, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(F)(F)F)cc1)NO
InChIKey: KCYFTCQGZAVPRC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.36, ALogP 2.31, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cccc(-c3ccccc3)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: DGWPKSCTSGFKHA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 472.59, ALogP 5.88, HBA 3, HBD 3, PSA 83.9, QED 0.2
Compound (SMILES): O=C(CC1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1)NO
InChIKey: QOPFTBAEAJQKSY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.89, ALogP 3.35, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): OCCN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: YZIDTWIJPIHTCE-BPAKYRGESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 86.5 nM (pChEMBL 7.059999942779541)
Descriptors: MW 378.52, ALogP 2.81, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-FLXBVFITSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DELT2 from DOR in Sprague-Dawley rat brain homogenate measured after 180 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): CCCC[C@@H](N)C(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: RDVZQKIQZXBLSZ-LKDDOFHYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 583.69, ALogP -0.72, HBA 8, HBD 8, PSA 217.77, QED 0.12
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)[C@H](N)Cc1ccccc1
InChIKey: NIQHZEXPDYAPRQ-YJECHUCRSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 617.71, ALogP -0.67, HBA 8, HBD 8, PSA 217.77, QED 0.11
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccn(C(C)C)c1
InChIKey: WBQJSHGQVULOKR-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 363.48, ALogP 4.86, HBA 5, HBD 2, PSA 72.36, QED 0.76
Compound (SMILES): Cc1cccc2c1c(Br)c(C(=O)NCc1cccc(C(=N)N)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: JBQWITKJQABBAY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 517.43, ALogP 4.26, HBA 4, HBD 5, PSA 133.77, QED 0.19
Compound (SMILES): CNCC1C[C@@H]2c3ccccc3Cc3ccccc3[C@H]2O1
InChIKey: RUKTXHCGSFMYLO-JCNKGUCWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 279.38, ALogP 3.42, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCc3cccc4ccccc34)cc3c(O)cccc32)c1
InChIKey: FUDJBRQKKDTOFI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 448.53, ALogP 4.76, HBA 4, HBD 4, PSA 104.13, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)[C@H](N)Cc1ccccc1
InChIKey: HFBLBVXHRGLLNP-BVSOOUDJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards Opioid receptor delta 1 was determined using [3H]-DAMGO or [3H]CTOP
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 656.74, ALogP -0.19, HBA 8, HBD 9, PSA 233.56, QED 0.08
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: YOGKYTKBSDBMTL-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 236.28, ALogP 2.51, HBA 2, HBD 3, PSA 78.55, QED 0.47
Compound (SMILES): C=C=CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)C(C)C)cc1
InChIKey: YUELYEUMPBPPER-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 354.43, ALogP 1.56, HBA 5, HBD 2, PSA 95.94, QED 0.42
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Cc4ccccc4[C@H]3O2)CC1
InChIKey: URZPDWAADSKBHJ-QENMJEOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 348.49, ALogP 3.45, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1ccc(C2CCN(CC3C[C@@H]4c5ccccc5Cc5ccccc5[C@H]4O3)CC2)cc1
InChIKey: NTBSVMCWAHSWAK-YLOCQQLVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 409.57, ALogP 6.08, HBA 2, HBD 0, PSA 12.47, QED 0.52
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C2CC2)s1
InChIKey: AFBGBORDJVRQJT-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 380.5, ALogP 4.21, HBA 7, HBD 2, PSA 93.21, QED 0.78
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2c(Br)c3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: NVOVMNVSNWBIRX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 503.4, ALogP 3.95, HBA 4, HBD 5, PSA 133.77, QED 0.19
Compound (SMILES): COc1cccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: FKEVPZVICOXDLR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 358.91, ALogP 4.49, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): COc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: ZFCKHJJALHETHG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 282.3, ALogP 2.23, HBA 4, HBD 4, PSA 108.01, QED 0.44
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: CPVZPPFHQBIJNB-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 427.93, ALogP 3.7, HBA 4, HBD 2, PSA 70.67, QED 0.71
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cccc(F)c3O)nc2c1
InChIKey: PJDBBQFSBXNSTE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CCC2)c(Cl)cc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: NAIPHDYWZLQDLJ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 441.96, ALogP 4.09, HBA 4, HBD 2, PSA 70.67, QED 0.68
Compound (SMILES): CN1CCN(CC2C[C@@H]3c4ccccc4Sc4ccccc4[C@H]3O2)CC1
InChIKey: DYRUSALPYKCZDY-RYLMWKJUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Ability to displace [125I]R91150 from human cloned 5-hydroxytryptamine 2A receptor expressed in L929 cells
Measurement: Ki = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 366.53, ALogP 4.01, HBA 4, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCc1ccccc1
InChIKey: PBUKUIIGUHJHQN-OJSMNCEXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 469.65, ALogP 2.92, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: WZXODSOHISCQTI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 569.67, ALogP 2.22, HBA 8, HBD 4, PSA 194.86, QED 0.22
Compound (SMILES): COCCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: LDPPPZBGEMHMQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 521.6, ALogP 2.82, HBA 7, HBD 4, PSA 169.95, QED 0.25
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)NCC(=O)Nc3ccc4ccccc4c3)cc3c(O)cccc32)c1
InChIKey: DPHRHEQYRXRXJO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2384 nM (pChEMBL 5.619999885559082)
Descriptors: MW 491.55, ALogP 4.2, HBA 5, HBD 5, PSA 133.23, QED 0.17
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCC1CCN(C(=N)N)CC1)n2Cc1cccc(C(=N)N)c1
InChIKey: ZBWHTMFRLICUBO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.57, ALogP 2.62, HBA 4, HBD 5, PSA 137.01, QED 0.29
Compound (SMILES): CCS(=O)(=O)CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: BZIYVZRNNQOQKZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 570.65, ALogP 1.62, HBA 9, HBD 4, PSA 207.75, QED 0.22
Compound (SMILES): CCSCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: NVNZEKZNDFPKFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human purified Coagulation factor Xa (FXa)
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 538.66, ALogP 2.94, HBA 8, HBD 4, PSA 173.61, QED 0.24
Compound (SMILES): Cc1cccc2c1cc(C(=O)NCc1cc(Cl)cc(Cl)c1)n2Cc1cccc(C(=N)N)c1
InChIKey: YAAKSJLUBVPBIM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 465.38, ALogP 5.52, HBA 3, HBD 3, PSA 83.9, QED 0.26
Compound (SMILES): CSC(=O)c1cc2c(O)cccc2n1Cc1cccc(C(=N)N)c1
InChIKey: YPMPKBTVKUYEGP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2986 nM (pChEMBL 5.53000020980835)
Descriptors: MW 339.42, ALogP 3.18, HBA 5, HBD 3, PSA 92.1, QED 0.5
Compound (SMILES): N=C(N)c1cccc(Cn2c(C(=O)O)cc3cc(O)ccc32)c1
InChIKey: HGWWPCTZACGUIL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 309.32, ALogP 2.38, HBA 4, HBD 4, PSA 112.33, QED 0.44
Compound (SMILES): COc1cccc(C(=O)CCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: SQNAJQXEBGOWSC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 372.9, ALogP 4.13, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): COc1cccc(C(=O)N(C)CCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: NXCDIYDHMQLALC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 387.91, ALogP 3.24, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: AUKXTTDRFKLJIH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human Dopamine receptor D4.4 by [3H]YM-09151-2 displacement.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.94, ALogP 3.68, HBA 4, HBD 1, PSA 44.81, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Br)ccc3O)nc2c1
InChIKey: PUEKXRUIRCAEIO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 331.17, ALogP 2.98, HBA 3, HBD 4, PSA 98.78, QED 0.43
Compound (SMILES): Cc1ccc(O)c(-c2nc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: VPEKNUPXKQVCLF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 266.3, ALogP 2.53, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CCN(C2C3CC4CC(C3)CC2C4)C1
InChIKey: UYRXOOUBRAEWNZ-OBBCFLIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 472.03, ALogP 4.33, HBA 4, HBD 2, PSA 70.67, QED 0.65
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)C(S)CCN1C(=O)c2ccccc2C1=O
InChIKey: SJEBBPDOLJCLQH-OJSMNCEXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3, MMP-3
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 538.67, ALogP 1.98, HBA 6, HBD 4, PSA 124.68, QED 0.24
Compound (SMILES): N=C(N)c1cccc(COC(=O)c2cc3ccccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: ZJZBBFMRHRUCQD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 425.49, ALogP 3.61, HBA 5, HBD 4, PSA 130.97, QED 0.2
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(F)ccc3O)nc2c1
InChIKey: JOGOACSSLJEREC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: ComInhibition of Human Serine Protease Urokinase Plasminogen Activator (u-PA).
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.27, ALogP 2.36, HBA 3, HBD 4, PSA 98.78, QED 0.42
Compound (SMILES): Cc1ccc2ccn(CC(C)N)c2c1
InChIKey: FVBCIQGQIXRTHK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against human 5-hydroxytryptamine 2A receptor using displacement of [3H]5-HT
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 188.27, ALogP 2.3, HBA 2, HBD 1, PSA 30.95, QED 0.77
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc([N+](=O)[O-])ccc3O)nc2c1
InChIKey: XDLJIVLILSOHRM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 297.27, ALogP 2.13, HBA 5, HBD 4, PSA 141.92, QED 0.25
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(Cl)cc(-c4ccccc4)c3O)nc2c1
InChIKey: RUJOXQDERXMGDN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory concentration against Human Serine Protease Urokinase Plasminogen Activator
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.82, ALogP 4.54, HBA 3, HBD 4, PSA 98.78, QED 0.32
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: VOTWXOALGLSUAW-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 408.43, ALogP 4.35, HBA 7, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1nnc(C(C)(C)C)s1
InChIKey: PIAZOLWGBBDPNU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 396.54, ALogP 4.63, HBA 7, HBD 2, PSA 93.21, QED 0.74
Compound (SMILES): N=C(N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: IXDNONYWPHTGPP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 439.52, ALogP 2.77, HBA 5, HBD 6, PSA 159.79, QED 0.15
Compound (SMILES): N=C(N)c1cccc(COC(=O)c2cc3cc(OCc4ccccc4)ccc3n2Cc2cccc(C(=N)N)c2)c1
InChIKey: MEZAUPCCMVATCJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 531.62, ALogP 5.19, HBA 6, HBD 4, PSA 140.2, QED 0.11
Compound (SMILES): Cc1ccc2c(c1F)C1CCNC(Cc3cccc4ccccc34)C1N2
InChIKey: WHVXCZHAEQZAPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity for 5-HT 2A in rat stomach fundus
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 346.45, ALogP 4.77, HBA 2, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): Cc1cc(C(=O)O)c(O)cc1C(N)C(=O)O
InChIKey: WZDQGWVWGJQFNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for functional response of human metabotropic glutamate receptor mGluR1-alpha expressed in AV-12 cells by measuring inhibitory concentration towards quisqualate induced PI hydrolysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 225.2, ALogP 0.48, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): CCOC(=O)[C@@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PVTFSFOLZGVZIC-PMUGGPHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 729.98, ALogP 5.1, HBA 9, HBD 5, PSA 171.74, QED 0.12
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PVTFSFOLZGVZIC-ZTTXAYQISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 729.98, ALogP 5.1, HBA 9, HBD 5, PSA 171.74, QED 0.12
Compound (SMILES): CCOC(=O)CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: PNKQRYWWLVUNQN-DZUOILHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 673.88, ALogP 3.69, HBA 9, HBD 5, PSA 171.74, QED 0.16
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccccc3OC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: HTENHHIGQQUQAD-JXOAZZMJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 845.95, ALogP 10, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)Oc3ccc(OC(=O)CC/C=C\C[C@@H]4CO[C@H](c5ccc(C#N)cc5)O[C@@H]4c4ccccc4O)cc3)[C@@H](c3cccnc3)O2)cc1
InChIKey: OSRDNFDKXRYQIE-JXOAZZMJSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 845.95, ALogP 10, HBA 12, HBD 1, PSA 170.22, QED 0.06
Compound (SMILES): N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)NCCNC(=O)CC/C=C\C[C@@H]3CO[C@H](c4ccc(C#N)cc4)O[C@@H]3c3ccccc3O)[C@@H](c3cccnc3)O2)cc1
InChIKey: KCFWCFRNLRWLNY-XSCIEUTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Thromboxane (TXA2) receptor antagonist activity using human platelet
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 795.94, ALogP 7.72, HBA 10, HBD 3, PSA 175.82, QED 0.07
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
InChIKey: BDSGOSWEKUGHOV-LLVKDONJSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human cathepsin K
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 241.33, ALogP 2.66, HBA 3, HBD 1, PSA 55.4, QED 0.77
Compound (SMILES): COC(=O)c1[nH]c(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: IDLLVKBPDVZUAA-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 384.26, ALogP 5.05, HBA 3, HBD 3, PSA 83.22, QED 0.65
Compound (SMILES): NC1=NCC2c3ccccc3Cc3ccccc3N12
InChIKey: WHWZLSFABNNENI-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibition of [3H]mepyramine binding with histamine H1 receptor in guinea pig cerebellum membranes after 30 min
Measurement: Ki = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 249.32, ALogP 2.47, HBA 3, HBD 1, PSA 41.62, QED 0.78